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CHEMBLOCK-ZINC01432245

 MMsINC code: MMs00524344
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2482 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: 0.0982804  Sterimol/B1: 2.50863  Sterimol/B2: 3.29949  Sterimol/B3: 6.51894
  Sterimol/B4: 6.60885  Sterimol/L: 19.2867 
 
 Surface and Volume Properties
  Accessible surface: 637.895  Positive charged surface: 390.912  Negative charged surface: 246.983  Volume: 370.875
  Hydrophobic surface: 540.858  Hydrophilic surface: 97.037
 
 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.