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COMGENEX-ZINC04931695

 MMsINC code: MMs01171273
Type: Neutral
Formula: C24H27N3O4
SMILES:   O=C1NC(C(C(OCC)=O)=C(N1CCC)c1ccccc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C24H27N3O4/c1-4-15-27-22(18-9-7-6-8-10-18)20(23(29)31-5-2)21(26-24(27)30)17-11-13-19(14-12-17)25-16(3)28/h6-14,21H,4-5,15H2,1-3H3,(H,25,28)(H,26,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -5.23775  SlogP: 4.1912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125691  Sterimol/B1: 2.21048  Sterimol/B2: 3.72955  Sterimol/B3: 5.1769
  Sterimol/B4: 8.90891  Sterimol/L: 17.0462 
 
 Surface and Volume Properties
  Accessible surface: 679.343  Positive charged surface: 456.372  Negative charged surface: 222.971  Volume: 409.75
  Hydrophobic surface: 513.627  Hydrophilic surface: 165.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.