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PUBCHEM-ZINC06713664

 MMsINC code: MMs03847603
Type: Neutral
Formula: C16H21N3O
SMILES:   o1cccc1C(N1CCNCC1)c1ncc(cc1)CC
InChI:   InChI=1/C16H21N3O/c1-2-13-5-6-14(18-12-13)16(15-4-3-11-20-15)19-9-7-17-8-10-19/h3-6,11-12,16-17H,2,7-10H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -2.26205  SlogP: 2.32707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114381  Sterimol/B1: 3.4858  Sterimol/B2: 3.86181  Sterimol/B3: 4.40575
  Sterimol/B4: 7.3858  Sterimol/L: 14.1045 
 
 Surface and Volume Properties
  Accessible surface: 527.906  Positive charged surface: 385.691  Negative charged surface: 142.215  Volume: 281.125
  Hydrophobic surface: 462.94  Hydrophilic surface: 64.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03847604
PUBCHEM-ZINC06713664