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CHEMBRIDGE-ZINC04867458

 MMsINC code: MMs00805826
Type: Neutral
Formula: C23H27N3O5
SMILES:   O(CC)c1ccc(NC(=O)CC2N(CCOC)C(=O)N(C2=O)c2cc(ccc2)C)cc1
InChI:   InChI=1/C23H27N3O5/c1-4-31-19-10-8-17(9-11-19)24-21(27)15-20-22(28)26(18-7-5-6-16(2)14-18)23(29)25(20)12-13-30-3/h5-11,14,20H,4,12-13,15H2,1-3H3,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.485 g/mol  logS: -4.62486  SlogP: 3.20612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409408  Sterimol/B1: 3.18392  Sterimol/B2: 4.47544  Sterimol/B3: 5.77323
  Sterimol/B4: 7.23215  Sterimol/L: 20.8672 
 
 Surface and Volume Properties
  Accessible surface: 743.835  Positive charged surface: 522.413  Negative charged surface: 221.422  Volume: 407.375
  Hydrophobic surface: 636.156  Hydrophilic surface: 107.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.