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CHEMDIV-ZINC06819375

 MMsINC code: MMs01042927
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCCC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H25N3O2/c1-3-4-13-24-22(27)20-16-10-5-6-11-17(16)23(28)26(2)21(20)18-14-25-19-12-8-7-9-15(18)19/h5-12,14,20-21,25H,3-4,13H2,1-2H3,(H,24,27)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.75802  SlogP: 4.0902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955953  Sterimol/B1: 3.72443  Sterimol/B2: 3.80208  Sterimol/B3: 4.04835
  Sterimol/B4: 10.3331  Sterimol/L: 16.2821 
 
 Surface and Volume Properties
  Accessible surface: 635.426  Positive charged surface: 414.6  Negative charged surface: 217.957  Volume: 369.375
  Hydrophobic surface: 526.508  Hydrophilic surface: 108.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.