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ENAMINE-ZINC03259820

 MMsINC code: MMs01336023
Type: Neutral
Formula: C30H23N5O2
SMILES:   O=C1N(c2c3c1cccc3ccc2)Cc1ccc(cc1)C(=O)NNC(=C)c1ccc(-n2ccnc2)
cc1
InChI:   InChI=1/C30H23N5O2/c1-20(22-12-14-25(15-13-22)34-17-16-31-19-34)32-33-29(36)24-10-8-21(9-11-24)18-35-27-7-3-5-23-4-2-6-26(28(23)27)30(35)37/h2-17,19,32H,1,18H2,(H,33,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.547 g/mol  logS: -7.74435  SlogP: 5.3576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.050373  Sterimol/B1: 2.9834  Sterimol/B2: 3.77976  Sterimol/B3: 6.55464
  Sterimol/B4: 6.61048  Sterimol/L: 23.5662 
 
 Surface and Volume Properties
  Accessible surface: 790.461  Positive charged surface: 418.528  Negative charged surface: 361.985  Volume: 466.5
  Hydrophobic surface: 618.361  Hydrophilic surface: 172.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.