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NCID-ZINC01684380

 MMsINC code: MMs02317824
Type: Neutral
Formula: C30H26N6O2
SMILES:   O=C(Nc1ccc(cc1)C=1NCCN=1)c1c2c(cccc2)c(cc1)C(=O)Nc1ccc(cc1)C
=1NCCN=1
InChI:   InChI=1/C30H26N6O2/c37-29(35-21-9-5-19(6-10-21)27-31-15-16-32-27)25-13-14-26(24-4-2-1-3-23(24)25)30(38)36-22-11-7-20(8-12-22)28-33-17-18-34-28/h1-14H,15-18H2,(H,31,32)(H,33,34)(H,35,37)(H,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.578 g/mol  logS: -7.98222  SlogP: 4.044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00835364  Sterimol/B1: 2.4281  Sterimol/B2: 3.024  Sterimol/B3: 3.04938
  Sterimol/B4: 8.21338  Sterimol/L: 26.7647 
 
 Surface and Volume Properties
  Accessible surface: 825.274  Positive charged surface: 547.395  Negative charged surface: 267.786  Volume: 476.75
  Hydrophobic surface: 660.32  Hydrophilic surface: 164.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.