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PUBCHEM-ZINC03697746

 MMsINC code: MMs03047236
Type: Neutral
Formula: C27H34N4O
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)C2N(CCCC2)CC)cc1
InChI:   InChI=1/C27H34N4O/c1-2-30-19-9-7-13-25(30)26-24-12-6-8-18-28-27(24)31(29-26)22-14-16-23(17-15-22)32-20-21-10-4-3-5-11-21/h3-5,10-11,14-17,25,28H,2,6-9,12-13,18-20H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.596 g/mol  logS: -5.15793  SlogP: 6.10827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715733  Sterimol/B1: 2.04145  Sterimol/B2: 2.5167  Sterimol/B3: 6.89596
  Sterimol/B4: 9.84035  Sterimol/L: 20.5701 
 
 Surface and Volume Properties
  Accessible surface: 761.711  Positive charged surface: 536.839  Negative charged surface: 224.872  Volume: 444
  Hydrophobic surface: 707.897  Hydrophilic surface: 53.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03047237
PUBCHEM-ZINC03697746