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PUBCHEM-ZINC03697680

 MMsINC code: MMs03047222
Type: Neutral
Formula: C27H34N4O
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)CCN2CCCCC2)cc1
InChI:   InChI=1/C27H34N4O/c1-3-9-22(10-4-1)21-32-24-14-12-23(13-15-24)31-27-25(11-5-6-17-28-27)26(29-31)16-20-30-18-7-2-8-19-30/h1,3-4,9-10,12-15,28H,2,5-8,11,16-21H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.596 g/mol  logS: -4.89219  SlogP: 5.49424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351114  Sterimol/B1: 3.37872  Sterimol/B2: 3.60642  Sterimol/B3: 3.80404
  Sterimol/B4: 8.3826  Sterimol/L: 23.4505 
 
 Surface and Volume Properties
  Accessible surface: 773.034  Positive charged surface: 547.975  Negative charged surface: 225.059  Volume: 447
  Hydrophobic surface: 730.681  Hydrophilic surface: 42.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03047223
PUBCHEM-ZINC03697680