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COMGENEX-ZINC04378521

 MMsINC code: MMs01134410
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(N(Cc1ccccc1)Cc1n(ccc1)C)CN(CC=C)C(=O)NCCCC
InChI:   InChI=1/C23H32N4O2/c1-4-6-14-24-23(29)26(15-5-2)19-22(28)27(17-20-11-8-7-9-12-20)18-21-13-10-16-25(21)3/h5,7-13,16H,2,4,6,14-15,17-19H2,1,3H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -3.1313  SlogP: 4.4436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122958  Sterimol/B1: 2.75509  Sterimol/B2: 6.22606  Sterimol/B3: 7.28845
  Sterimol/B4: 7.34996  Sterimol/L: 18.2936 
 
 Surface and Volume Properties
  Accessible surface: 720.375  Positive charged surface: 482.369  Negative charged surface: 238.006  Volume: 419.125
  Hydrophobic surface: 570.728  Hydrophilic surface: 149.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.