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NCID-ZINC04801958

 MMsINC code: MMs02407192
Type: Neutral
Formula: C34H44N6O2
SMILES:   O=C(Nc1ccc(cc1)/C(=N/CC)/N(CC)CC)c1ccc(cc1)C(=O)Nc1ccc(cc1)/
C(=N/CC)/N(CC)CC
InChI:   InChI=1/C34H44N6O2/c1-7-35-31(39(9-3)10-4)25-17-21-29(22-18-25)37-33(41)27-13-15-28(16-14-27)34(42)38-30-23-19-26(20-24-30)32(36-8-2)40(11-5)12-6/h13-24H,7-12H2,1-6H3,(H,37,41)(H,38,42)/b35-31-,36-32+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=276.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.766 g/mol  logS: -7.55794  SlogP: 6.4078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199408  Sterimol/B1: 2.80401  Sterimol/B2: 4.297  Sterimol/B3: 4.58348
  Sterimol/B4: 7.30629  Sterimol/L: 28.8267 
 
 Surface and Volume Properties
  Accessible surface: 980.13  Positive charged surface: 657.86  Negative charged surface: 322.27  Volume: 585.375
  Hydrophobic surface: 736.646  Hydrophilic surface: 243.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.