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NIH-ZINC04101277

 MMsINC code: MMs02531311
Type: Neutral
Formula: C27H33N5O3
SMILES:   O(C)c1ccc(cc1NC(=O)CCC(=O)Nc1cc2c(nc(N3CCN(CC3)C)cc2C)cc1)C
InChI:   InChI=1/C27H33N5O3/c1-18-5-8-24(35-4)23(15-18)30-27(34)10-9-26(33)28-20-6-7-22-21(17-20)19(2)16-25(29-22)32-13-11-31(3)12-14-32/h5-8,15-17H,9-14H2,1-4H3,(H,28,33)(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.593 g/mol  logS: -5.2194  SlogP: 3.96944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014803  Sterimol/B1: 2.55493  Sterimol/B2: 2.77776  Sterimol/B3: 4.05633
  Sterimol/B4: 8.80758  Sterimol/L: 25.3053 
 
 Surface and Volume Properties
  Accessible surface: 840.469  Positive charged surface: 643.337  Negative charged surface: 192.211  Volume: 468.25
  Hydrophobic surface: 724.609  Hydrophilic surface: 115.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02531312
NIH-ZINC04101277