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COMGENEX-ZINC04780613

 MMsINC code: MMs01159679
Type: Neutral
Formula: C15H25N3O
SMILES:   O1CCN(CC1)CCNCc1ccc(N(C)C)cc1
InChI:   InChI=1/C15H25N3O/c1-17(2)15-5-3-14(4-6-15)13-16-7-8-18-9-11-19-12-10-18/h3-6,16H,7-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.385 g/mol  logS: -1.24216  SlogP: 1.4408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448968  Sterimol/B1: 2.5595  Sterimol/B2: 2.67806  Sterimol/B3: 4.67502
  Sterimol/B4: 4.74181  Sterimol/L: 17.6646 
 
 Surface and Volume Properties
  Accessible surface: 556.236  Positive charged surface: 477.596  Negative charged surface: 78.6401  Volume: 282.125
  Hydrophobic surface: 518.848  Hydrophilic surface: 37.388
 
 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


MMs01159680
COMGENEX-ZINC04780613