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COMGENEX-ZINC06707340

 MMsINC code: MMs01189523
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C(N(Cc1cccnc1)c1cc(ccc1)-c1ccccc1)C1N(CCC1)C(=O)C
InChI:   InChI=1/C25H25N3O2/c1-19(29)27-15-7-13-24(27)25(30)28(18-20-8-6-14-26-17-20)23-12-5-11-22(16-23)21-9-3-2-4-10-21/h2-6,8-12,14,16-17,24H,7,13,15,18H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.04344  SlogP: 4.5591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132923  Sterimol/B1: 2.55942  Sterimol/B2: 4.51287  Sterimol/B3: 6.57459
  Sterimol/B4: 7.06343  Sterimol/L: 17.0307 
 
 Surface and Volume Properties
  Accessible surface: 650.438  Positive charged surface: 395.888  Negative charged surface: 244.084  Volume: 398
  Hydrophobic surface: 596.679  Hydrophilic surface: 53.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.