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PUBCHEM-ZINC02016829

 MMsINC code: MMs02852719
Type: Neutral
Formula: C14H18N2
SMILES:   [nH]1cc(c2c1cccc2)C1NC(CC1)CC
InChI:   InChI=1/C14H18N2/c1-2-10-7-8-14(16-10)12-9-15-13-6-4-3-5-11(12)13/h3-6,9-10,14-16H,2,7-8H2,1H3/t10-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -2.49664  SlogP: 3.4665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532283  Sterimol/B1: 2.35267  Sterimol/B2: 3.21949  Sterimol/B3: 3.85676
  Sterimol/B4: 5.33498  Sterimol/L: 14.3071 
 
 Surface and Volume Properties
  Accessible surface: 445.32  Positive charged surface: 292.951  Negative charged surface: 148.335  Volume: 230.625
  Hydrophobic surface: 368.27  Hydrophilic surface: 77.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02852720
PUBCHEM-ZINC02016829