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NIH-ZINC06498871

 MMsINC code: MMs02537933
Type: Tautomer
Formula: C27H27N3O4
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C27H27N3O4/c1-29(2)16-17-30-24(20-12-14-28-15-13-20)23(26(32)27(30)33)25(31)21-8-10-22(11-9-21)34-18-19-6-4-3-5-7-19/h3-15,23-24H,16-18H2,1-2H3/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.53 g/mol  logS: -4.21897  SlogP: 3.5356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452699  Sterimol/B1: 2.56914  Sterimol/B2: 4.58391  Sterimol/B3: 5.12273
  Sterimol/B4: 5.59522  Sterimol/L: 22.8499 
 
 Surface and Volume Properties
  Accessible surface: 761.06  Positive charged surface: 492.22  Negative charged surface: 268.84  Volume: 443
  Hydrophobic surface: 635.488  Hydrophilic surface: 125.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02537932
NIH-ZINC06498871