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PUBCHEM-ZINC03697737

 MMsINC code: MMs03047230
Type: Neutral
Formula: C27H34N4O
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)C2CCN(CC2)CC)cc1
InChI:   InChI=1/C27H34N4O/c1-2-30-18-15-22(16-19-30)26-25-10-6-7-17-28-27(25)31(29-26)23-11-13-24(14-12-23)32-20-21-8-4-3-5-9-21/h3-5,8-9,11-14,22,28H,2,6-7,10,15-20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.596 g/mol  logS: -4.89219  SlogP: 5.66517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417926  Sterimol/B1: 2.23493  Sterimol/B2: 2.65897  Sterimol/B3: 4.63287
  Sterimol/B4: 11.131  Sterimol/L: 21.9532 
 
 Surface and Volume Properties
  Accessible surface: 772.155  Positive charged surface: 552.156  Negative charged surface: 220  Volume: 446.625
  Hydrophobic surface: 715.179  Hydrophilic surface: 56.976
 
 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


MMs03047231
PUBCHEM-ZINC03697737