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ENAMINE-ZINC02625701

 MMsINC code: MMs01258559
Type: Neutral
Formula: C28H31N5O2
SMILES:   O=C(NC(C)c1nc2c(n1CC(=O)Nc1ccc(N(CC)CC)cc1)cccc2)c1ccccc1
InChI:   InChI=1/C28H31N5O2/c1-4-32(5-2)23-17-15-22(16-18-23)30-26(34)19-33-25-14-10-9-13-24(25)31-27(33)20(3)29-28(35)21-11-7-6-8-12-21/h6-18,20H,4-5,19H2,1-3H3,(H,29,35)(H,30,34)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.589 g/mol  logS: -6.34991  SlogP: 5.3741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528386  Sterimol/B1: 2.904  Sterimol/B2: 3.14956  Sterimol/B3: 4.85464
  Sterimol/B4: 11.45  Sterimol/L: 21.2937 
 
 Surface and Volume Properties
  Accessible surface: 822.622  Positive charged surface: 504.812  Negative charged surface: 317.81  Volume: 472.375
  Hydrophobic surface: 663.942  Hydrophilic surface: 158.68
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.