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PUBCHEM-ZINC03617515

 MMsINC code: MMs03023520
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3293 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: 0.0950211  Sterimol/B1: 2.92646  Sterimol/B2: 3.49463  Sterimol/B3: 3.74218
  Sterimol/B4: 4.81868  Sterimol/L: 14.6377 
 
 Surface and Volume Properties
  Accessible surface: 492.896  Positive charged surface: 392.894  Negative charged surface: 100.002  Volume: 258.625
  Hydrophobic surface: 421.087  Hydrophilic surface: 71.809
 
 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


MMs03023521
PUBCHEM-ZINC03617515