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NCID-ZINC01719305

 MMsINC code: MMs02344479
Type: Neutral
Formula: C27H26N6O2
SMILES:   O=C(N(C)c1ccc(cc1)C=1NCCN=1)c1ccc(cc1)C(=O)Nc1ccc(cc1)C=1NCC
N=1
InChI:   InChI=1/C27H26N6O2/c1-33(23-12-8-19(9-13-23)25-30-16-17-31-25)27(35)21-4-2-20(3-5-21)26(34)32-22-10-6-18(7-11-22)24-28-14-15-29-24/h2-13H,14-17H2,1H3,(H,28,29)(H,30,31)(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.545 g/mol  logS: -5.99835  SlogP: 2.9151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00530598  Sterimol/B1: 2.34825  Sterimol/B2: 2.40739  Sterimol/B3: 3.34598
  Sterimol/B4: 5.87407  Sterimol/L: 26.7499 
 
 Surface and Volume Properties
  Accessible surface: 782.083  Positive charged surface: 544.249  Negative charged surface: 237.834  Volume: 447.75
  Hydrophobic surface: 607.544  Hydrophilic surface: 174.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules: no related molecules available.