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COMGENEX-ZINC04588118

 MMsINC code: MMs01149585
Type: Neutral
Formula: C24H36N4O3
SMILES:   O(CCN(Cc1n(ccc1)C)C(=O)CN(CC(C)C)C(=O)Nc1cc(C)c(cc1)C)C
InChI:   InChI=1/C24H36N4O3/c1-18(2)15-28(24(30)25-21-10-9-19(3)20(4)14-21)17-23(29)27(12-13-31-6)16-22-8-7-11-26(22)5/h7-11,14,18H,12-13,15-17H2,1-6H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.577 g/mol  logS: -3.46806  SlogP: 4.43264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149177  Sterimol/B1: 4.21075  Sterimol/B2: 4.28337  Sterimol/B3: 5.29774
  Sterimol/B4: 8.92101  Sterimol/L: 18.0083 
 
 Surface and Volume Properties
  Accessible surface: 751.514  Positive charged surface: 540.569  Negative charged surface: 210.945  Volume: 443
  Hydrophobic surface: 655.047  Hydrophilic surface: 96.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.