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CHEMDIV-ZINC01463030

MMsINC code: MMs00866384

Type: Neutral
Formula: C24H23N3O2
SMILES:   O(C(=O)c1ccc(NC(c2c3c([nH]c2C)cccc3)c2ncccc2)cc1)CC
InChI:   InChI=1/C24H23N3O2/c1-3-29-24(28)17-11-13-18(14-12-17)27-23(21-10-6-7-15-25-21)22-16(2)26-20-9-5-4-8-19(20)22/h4-15,23,26-27H,3H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -4.92415  SlogP: 5.34502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164714  Sterimol/B1: 4.28584  Sterimol/B2: 4.29828  Sterimol/B3: 5.88666
  Sterimol/B4: 7.19479  Sterimol/L: 18.4082 
 
 Surface and Volume Properties
  Accessible surface: 683.271  Positive charged surface: 418.578  Negative charged surface: 259.081  Volume: 381.625
  Hydrophobic surface: 592.539  Hydrophilic surface: 90.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.