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PUBCHEM-ZINC03617512

 MMsINC code: MMs03023518
Type: Neutral
Formula: C14H24N2
SMILES:   N(C(Cc1ccc(cc1)CC(NC)C)C)C
InChI:   InChI=1/C14H24N2/c1-11(15-3)9-13-5-7-14(8-6-13)10-12(2)16-4/h5-8,11-12,15-16H,9-10H2,1-4H3/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.36 g/mol  logS: -1.64324  SlogP: 1.98734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683112  Sterimol/B1: 3.179  Sterimol/B2: 3.49803  Sterimol/B3: 3.5062
  Sterimol/B4: 5.49132  Sterimol/L: 14.5571 
 
 Surface and Volume Properties
  Accessible surface: 493.935  Positive charged surface: 389.922  Negative charged surface: 104.013  Volume: 254.875
  Hydrophobic surface: 427.966  Hydrophilic surface: 65.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03023519
PUBCHEM-ZINC03617512