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ASINEX-ZINC00271523

 MMsINC code: MMs00104673
Type: Neutral
Formula: C15H21N3
SMILES:   [nH]1cc(c2c1cccc2)CCNC1CCNCC1
InChI:   InChI=1/C15H21N3/c1-2-4-15-14(3-1)12(11-18-15)5-10-17-13-6-8-16-9-7-13/h1-4,11,13,16-18H,5-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.354 g/mol  logS: -1.79607  SlogP: 2.05197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717794  Sterimol/B1: 2.56219  Sterimol/B2: 3.55941  Sterimol/B3: 3.72795
  Sterimol/B4: 6.67289  Sterimol/L: 15.0187 
 
 Surface and Volume Properties
  Accessible surface: 506.334  Positive charged surface: 370.07  Negative charged surface: 131.544  Volume: 258.5
  Hydrophobic surface: 415.935  Hydrophilic surface: 90.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00104674
ASINEX-ZINC00271523