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COMGENEX-ZINC06688600

 MMsINC code: MMs01183592
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(N(Cc1c(n(nc1C)C)C)CC1CCC=CC1)c1c2ncccc2ccc1
InChI:   InChI=1/C24H28N4O/c1-17-22(18(2)27(3)26-17)16-28(15-19-9-5-4-6-10-19)24(29)21-13-7-11-20-12-8-14-25-23(20)21/h4-5,7-8,11-14,19H,6,9-10,15-16H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -3.74834  SlogP: 5.20944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211404  Sterimol/B1: 2.35417  Sterimol/B2: 3.72497  Sterimol/B3: 6.53457
  Sterimol/B4: 9.2171  Sterimol/L: 14.6176 
 
 Surface and Volume Properties
  Accessible surface: 647.798  Positive charged surface: 441.133  Negative charged surface: 200.791  Volume: 392.25
  Hydrophobic surface: 562.443  Hydrophilic surface: 85.355
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.