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CHEMBLOCK-ZINC01432243

 MMsINC code: MMs00524342
Type: Neutral
Formula: C23H23N3O2
SMILES:   O=C1N(C(C)c2ccc(-n3ccnc3)cc2)C(=O)CC1Cc1ccc(cc1)C
InChI:   InChI=1/C23H23N3O2/c1-16-3-5-18(6-4-16)13-20-14-22(27)26(23(20)28)17(2)19-7-9-21(10-8-19)25-12-11-24-15-25/h3-12,15,17,20H,13-14H2,1-2H3/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -4.55216  SlogP: 3.95499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101633  Sterimol/B1: 2.50846  Sterimol/B2: 2.95205  Sterimol/B3: 5.89353
  Sterimol/B4: 7.15635  Sterimol/L: 19.0323 
 
 Surface and Volume Properties
  Accessible surface: 640.244  Positive charged surface: 387.794  Negative charged surface: 252.45  Volume: 368.5
  Hydrophobic surface: 535.696  Hydrophilic surface: 104.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.