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COMGENEX-ZINC04630997

 MMsINC code: MMs01153016
Type: Neutral
Formula: C24H32N4O3
SMILES:   O=C1N(CCCOCC)C(Nc2cc(ccc2)C(=O)NCCN(C)C)c2c1cccc2
InChI:   InChI=1/C24H32N4O3/c1-4-31-16-8-14-28-22(20-11-5-6-12-21(20)24(28)30)26-19-10-7-9-18(17-19)23(29)25-13-15-27(2)3/h5-7,9-12,17,22,26H,4,8,13-16H2,1-3H3,(H,25,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -3.73459  SlogP: 3.0666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645744  Sterimol/B1: 2.28281  Sterimol/B2: 2.47127  Sterimol/B3: 6.4497
  Sterimol/B4: 13.0265  Sterimol/L: 20.0161 
 
 Surface and Volume Properties
  Accessible surface: 779.033  Positive charged surface: 570.559  Negative charged surface: 208.474  Volume: 430.875
  Hydrophobic surface: 653.56  Hydrophilic surface: 125.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01153017
COMGENEX-ZINC04630997