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PUBCHEM-ZINC00746609

 MMsINC code: MMs02736678
Type: Neutral
Formula: C27H29N3O3
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1cc(C(=O)NC(C)c2ccccc2)c(N2CCCC2)cc1
InChI:   InChI=1/C27H29N3O3/c1-19(20-8-4-3-5-9-20)28-27(32)24-18-22(12-15-25(24)30-16-6-7-17-30)29-26(31)21-10-13-23(33-2)14-11-21/h3-5,8-15,18-19H,6-7,16-17H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.547 g/mol  logS: -6.12628  SlogP: 5.1342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564413  Sterimol/B1: 2.13807  Sterimol/B2: 5.32745  Sterimol/B3: 5.95401
  Sterimol/B4: 9.69825  Sterimol/L: 18.2975 
 
 Surface and Volume Properties
  Accessible surface: 773.167  Positive charged surface: 513.63  Negative charged surface: 259.537  Volume: 440.625
  Hydrophobic surface: 666.515  Hydrophilic surface: 106.652
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.