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PUBCHEM-ZINC03694003

 MMsINC code: MMs03045122
Type: Neutral
Formula: C22H32N4O
SMILES:   O(CC)c1ccccc1-n1nc(c2CCCCNc12)CCN1CCCCC1
InChI:   InChI=1/C22H32N4O/c1-2-27-21-12-5-4-11-20(21)26-22-18(10-6-7-14-23-22)19(24-26)13-17-25-15-8-3-9-16-25/h4-5,11-12,23H,2-3,6-10,13-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.525 g/mol  logS: -3.4515  SlogP: 4.04754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577706  Sterimol/B1: 2.50873  Sterimol/B2: 2.55068  Sterimol/B3: 4.18762
  Sterimol/B4: 11.5718  Sterimol/L: 17.3556 
 
 Surface and Volume Properties
  Accessible surface: 666.212  Positive charged surface: 516.479  Negative charged surface: 149.733  Volume: 383.25
  Hydrophobic surface: 616.376  Hydrophilic surface: 49.836
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03045123
PUBCHEM-ZINC03694003