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CHEMDIV-ZINC07000496

 MMsINC code: MMs01069348
Type: Ionized
Formula: C26H33N4O+
SMILES:   O=C(Nc1ccc(cc1)CC)c1cnn(c1C1CC[NH2+]CC1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C26H32N4O/c1-4-19-5-9-22(10-6-19)29-26(31)24-17-28-30(25(24)21-13-15-27-16-14-21)23-11-7-20(8-12-23)18(2)3/h5-12,17-18,21,27H,4,13-16H2,1-3H3,(H,29,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.577 g/mol  logS: -6.35972  SlogP: 4.25117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472763  Sterimol/B1: 2.41084  Sterimol/B2: 4.01964  Sterimol/B3: 5.28488
  Sterimol/B4: 6.45055  Sterimol/L: 22.1643 
 
 Surface and Volume Properties
  Accessible surface: 748.909  Positive charged surface: 537.497  Negative charged surface: 211.412  Volume: 438.875
  Hydrophobic surface: 622.355  Hydrophilic surface: 126.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01069347
CHEMDIV-ZINC07000496