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CHEMDIV-ZINC02573299

 MMsINC code: MMs00883293
Type: Neutral
Formula: C15H18N2O
SMILES:   O(C)c1ccc(cc1)CCNCc1ccncc1
InChI:   InChI=1/C15H18N2O/c1-18-15-4-2-13(3-5-15)6-11-17-12-14-7-9-16-10-8-14/h2-5,7-10,17H,6,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -1.74699  SlogP: 2.68887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305597  Sterimol/B1: 2.55738  Sterimol/B2: 3.04363  Sterimol/B3: 3.75359
  Sterimol/B4: 4.79174  Sterimol/L: 17.7103 
 
 Surface and Volume Properties
  Accessible surface: 520.733  Positive charged surface: 388.304  Negative charged surface: 132.429  Volume: 256.125
  Hydrophobic surface: 472.886  Hydrophilic surface: 47.847
 
 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


MMs00883294
CHEMDIV-ZINC02573299