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PUBCHEM-ZINC00905987

 MMsINC code: MMs02742587
Type: Neutral
Formula: C29H32N6O3
SMILES:   O(C)c1ccc(cc1)C(N(Cc1cccnc1)C(=O)Cn1nnc2c1cccc2)C(=O)NC1CCCC
C1
InChI:   InChI=1/C29H32N6O3/c1-38-24-15-13-22(14-16-24)28(29(37)31-23-9-3-2-4-10-23)34(19-21-8-7-17-30-18-21)27(36)20-35-26-12-6-5-11-25(26)32-33-35/h5-8,11-18,23,28H,2-4,9-10,19-20H2,1H3,(H,31,37)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.614 g/mol  logS: -5.089  SlogP: 4.6822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867537  Sterimol/B1: 2.56917  Sterimol/B2: 2.94466  Sterimol/B3: 4.99833
  Sterimol/B4: 14.1109  Sterimol/L: 19.499 
 
 Surface and Volume Properties
  Accessible surface: 806.556  Positive charged surface: 544.781  Negative charged surface: 261.775  Volume: 490.75
  Hydrophobic surface: 699.996  Hydrophilic surface: 106.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.