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NCID-ZINC01764985

 MMsINC code: MMs02369293
Type: Ionized
Formula: C15H25N2+
SMILES:   [NH+]1(CCC(CC1)Cc1ccccc1)CCNC
InChI:   InChI=1/C15H24N2/c1-16-9-12-17-10-7-15(8-11-17)13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.379 g/mol  logS: -2.00251  SlogP: 0.74337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691424  Sterimol/B1: 2.6166  Sterimol/B2: 3.57485  Sterimol/B3: 3.70487
  Sterimol/B4: 6.21868  Sterimol/L: 16.3764 
 
 Surface and Volume Properties
  Accessible surface: 517.95  Positive charged surface: 415.411  Negative charged surface: 102.539  Volume: 268.5
  Hydrophobic surface: 467.6  Hydrophilic surface: 50.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02369291
NCID-ZINC01764985