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PHARMEK-ZINC04427163

 MMsINC code: MMs02624940
Type: Neutral
Formula: C25H28N2O4
SMILES:   O(CC=C)c1cc(ccc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H28N2O4/c1-5-15-31-20-8-6-7-19(16-20)22-21(23(28)18-11-9-17(2)10-12-18)24(29)25(30)27(22)14-13-26(3)4/h5-12,16,21-22H,1,13-15H2,2-4H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.67936  SlogP: 3.16842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876694  Sterimol/B1: 3.45483  Sterimol/B2: 4.6369  Sterimol/B3: 5.83144
  Sterimol/B4: 9.70236  Sterimol/L: 17.8478 
 
 Surface and Volume Properties
  Accessible surface: 730.496  Positive charged surface: 459.242  Negative charged surface: 271.254  Volume: 416.875
  Hydrophobic surface: 559.247  Hydrophilic surface: 171.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02624941
PHARMEK-ZINC04427163