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CHEMDIV-ZINC06996598

 MMsINC code: MMs01068461
Type: Neutral
Formula: C26H33N5O
SMILES:   O=C(NCc1ccc(cc1)C)c1nc2c(nc(N3CCN(CC3)C(CC)CC)cc2)cc1
InChI:   InChI=1/C26H33N5O/c1-4-21(5-2)30-14-16-31(17-15-30)25-13-12-22-23(29-25)10-11-24(28-22)26(32)27-18-20-8-6-19(3)7-9-20/h6-13,21H,4-5,14-18H2,1-3H3,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.584 g/mol  logS: -4.56831  SlogP: 4.44522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364159  Sterimol/B1: 2.06486  Sterimol/B2: 4.8793  Sterimol/B3: 5.99135
  Sterimol/B4: 6.15949  Sterimol/L: 22.5684 
 
 Surface and Volume Properties
  Accessible surface: 773.236  Positive charged surface: 533.98  Negative charged surface: 239.257  Volume: 442.75
  Hydrophobic surface: 627.572  Hydrophilic surface: 145.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01068462
CHEMDIV-ZINC06996598