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KEYORGANICS-ZINC01385871

 MMsINC code: MMs02096239
Type: Neutral
Formula: C24H23N3O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2cc(C)c(cc2n1)C)c1ccccc1
InChI:   InChI=1/C24H23N3O/c1-16-13-20-21(14-17(16)2)26-23(25-20)22(15-18-9-5-3-6-10-18)27-24(28)19-11-7-4-8-12-19/h3-14,22H,15H2,1-2H3,(H,25,26)(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -6.32764  SlogP: 4.98901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754125  Sterimol/B1: 2.63931  Sterimol/B2: 5.27367  Sterimol/B3: 6.08368
  Sterimol/B4: 6.46609  Sterimol/L: 16.7445 
 
 Surface and Volume Properties
  Accessible surface: 652.185  Positive charged surface: 392.16  Negative charged surface: 260.026  Volume: 372.75
  Hydrophobic surface: 593.291  Hydrophilic surface: 58.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.