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PUBCHEM-ZINC03694061

 MMsINC code: MMs03045163
Type: Neutral
Formula: C27H34N4O
SMILES:   O(CC)c1ccccc1-n1nc(c2CCCCNc12)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C27H34N4O/c1-2-32-25-14-7-6-13-24(25)31-27-23(12-8-9-17-28-27)26(29-31)22-15-18-30(19-16-22)20-21-10-4-3-5-11-21/h3-7,10-11,13-14,22,28H,2,8-9,12,15-20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.342 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: 0.0809163  Sterimol/B1: 2.4823  Sterimol/B2: 3.86395  Sterimol/B3: 4.94417
  Sterimol/B4: 10.1862  Sterimol/L: 17.3016 
 
 Surface and Volume Properties
  Accessible surface: 735.965  Positive charged surface: 526.901  Negative charged surface: 209.065  Volume: 444.75
  Hydrophobic surface: 684.022  Hydrophilic surface: 51.943
 
 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


MMs03045164
PUBCHEM-ZINC03694061