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PUBCHEM-ZINC05940777

 MMsINC code: MMs03454079
Type: Neutral
Formula: C15H23N3
SMILES:   n1ccccc1C1NC(CCC1)C1NCCCC1
InChI:   InChI=1/C15H23N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1,3,6,10,13-15,17-18H,2,4-5,7-9,11H2/t13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.37 g/mol  logS: -1.2954  SlogP: 2.5024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134491  Sterimol/B1: 2.71424  Sterimol/B2: 3.51847  Sterimol/B3: 4.68723
  Sterimol/B4: 6.22462  Sterimol/L: 14.0699 
 
 Surface and Volume Properties
  Accessible surface: 477.807  Positive charged surface: 368.487  Negative charged surface: 109.32  Volume: 260.875
  Hydrophobic surface: 451.406  Hydrophilic surface: 26.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03454080
PUBCHEM-ZINC05940777