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ASINEX-ZINC00257560

 MMsINC code: MMs00101020
Type: Neutral
Formula: C15H25N3
SMILES:   n1(cccc1CN1CCN(CC1)C1CCCC1)C
InChI:   InChI=1/C15H25N3/c1-16-8-4-7-15(16)13-17-9-11-18(12-10-17)14-5-2-3-6-14/h4,7-8,14H,2-3,5-6,9-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.386 g/mol  logS: -0.74913  SlogP: 2.7109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827965  Sterimol/B1: 2.41949  Sterimol/B2: 2.52304  Sterimol/B3: 4.93253
  Sterimol/B4: 6.09859  Sterimol/L: 14.9375 
 
 Surface and Volume Properties
  Accessible surface: 502.017  Positive charged surface: 405.811  Negative charged surface: 96.206  Volume: 269.375
  Hydrophobic surface: 470.265  Hydrophilic surface: 31.752
 
 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


MMs00101021
ASINEX-ZINC00257560