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PUBCHEM-ZINC06077806

 MMsINC code: MMs03530637
Type: Neutral
Formula: C27H33N7O3
SMILES:   O(C)c1cc2NC(=O)C(=Cc2cc1)C(N1CCN(CC1)c1ccc(O)cc1)c1nnnn1C(CC
)(C)C
InChI:   InChI=1/C27H33N7O3/c1-5-27(2,3)34-25(29-30-31-34)24(22-16-18-6-11-21(37-4)17-23(18)28-26(22)36)33-14-12-32(13-15-33)19-7-9-20(35)10-8-19/h6-11,16-17,24,35H,5,12-15H2,1-4H3,(H,28,36)/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=212.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.607 g/mol  logS: -4.3094  SlogP: 3.8384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121203  Sterimol/B1: 2.16337  Sterimol/B2: 4.16751  Sterimol/B3: 5.30105
  Sterimol/B4: 14.1479  Sterimol/L: 17.8419 
 
 Surface and Volume Properties
  Accessible surface: 769.518  Positive charged surface: 495.853  Negative charged surface: 240.853  Volume: 475.125
  Hydrophobic surface: 577.756  Hydrophilic surface: 191.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs03530638
PUBCHEM-ZINC06077806