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NIH-ZINC04057991

 MMsINC code: MMs02529983
Type: Neutral
Formula: C27H30N4O4
SMILES:   O(c1cc(ccc1)C(NC(=O)N)CC(=O)N1CCN(CC1)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C27H30N4O4/c1-34-22-12-10-21(11-13-22)30-14-16-31(17-15-30)26(32)19-25(29-27(28)33)20-6-5-9-24(18-20)35-23-7-3-2-4-8-23/h2-13,18,25H,14-17,19H2,1H3,(H3,28,29,33)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.561 g/mol  logS: -5.1304  SlogP: 4.0313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464075  Sterimol/B1: 2.374  Sterimol/B2: 3.96074  Sterimol/B3: 5.37202
  Sterimol/B4: 10.0445  Sterimol/L: 22.6263 
 
 Surface and Volume Properties
  Accessible surface: 803.407  Positive charged surface: 551.683  Negative charged surface: 251.725  Volume: 459.25
  Hydrophobic surface: 649.675  Hydrophilic surface: 153.732
 
 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.