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CHEMDIV-ZINC04911395

 MMsINC code: MMs00964821
Type: Neutral
Formula: C27H36N4O
SMILES:   O=C(NCCCN(CCCC)CC)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C27H36N4O/c1-5-7-14-31(6-2)15-10-13-28-27(32)24-19-26(30-25-12-9-8-11-23(24)25)29-22-17-20(3)16-21(4)18-22/h8-9,11-12,16-19H,5-7,10,13-15H2,1-4H3,(H,28,32)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.612 g/mol  logS: -6.47004  SlogP: 5.83714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444928  Sterimol/B1: 2.47807  Sterimol/B2: 2.85795  Sterimol/B3: 5.5704
  Sterimol/B4: 11.6081  Sterimol/L: 19.9831 
 
 Surface and Volume Properties
  Accessible surface: 821.431  Positive charged surface: 568.147  Negative charged surface: 248.093  Volume: 460.125
  Hydrophobic surface: 706.262  Hydrophilic surface: 115.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00964822
CHEMDIV-ZINC04911395