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PUBCHEM-ZINC00742148

 MMsINC code: MMs02735619
Type: Neutral
Formula: C27H36N4O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)c1ccc(NC(=O)C(C)(C)C)cc1C(=O)N1CCCC1
InChI:   InChI=1/C27H36N4O3/c1-27(2,3)26(33)28-20-11-12-22(21(19-20)25(32)31-13-7-8-14-31)29-15-17-30(18-16-29)23-9-5-6-10-24(23)34-4/h5-6,9-12,19H,7-8,13-18H2,1-4H3,(H,28,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=260.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.61 g/mol  logS: -4.64054  SlogP: 4.2424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442901  Sterimol/B1: 2.51385  Sterimol/B2: 3.1508  Sterimol/B3: 4.12306
  Sterimol/B4: 11.6783  Sterimol/L: 20.2358 
 
 Surface and Volume Properties
  Accessible surface: 803.955  Positive charged surface: 604.447  Negative charged surface: 199.508  Volume: 468.5
  Hydrophobic surface: 682.577  Hydrophilic surface: 121.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.