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PUBCHEM-ZINC03614973

 MMsINC code: MMs03022815
Type: Neutral
Formula: C16H29N3
SMILES:   n1ccccc1N(CCCCCC)CCCN(C)C
InChI:   InChI=1/C16H29N3/c1-4-5-6-9-14-19(15-10-13-18(2)3)16-11-7-8-12-17-16/h7-8,11-12H,4-6,9-10,13-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.429 g/mol  logS: -2.53971  SlogP: 3.42  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632731  Sterimol/B1: 2.55156  Sterimol/B2: 2.90088  Sterimol/B3: 3.98672
  Sterimol/B4: 9.32051  Sterimol/L: 16.9885 
 
 Surface and Volume Properties
  Accessible surface: 591.762  Positive charged surface: 496.091  Negative charged surface: 95.6708  Volume: 305.5
  Hydrophobic surface: 549.039  Hydrophilic surface: 42.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03022816
PUBCHEM-ZINC03614973