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LOPAC-ZINC03785159

 MMsINC code: MMs02125825
Type: Neutral
Formula: C15H20N2
SMILES:   N#Cc1cc(ccc1)C1CCCN(C1)CCC
InChI:   InChI=1/C15H20N2/c1-2-8-17-9-4-7-15(12-17)14-6-3-5-13(10-14)11-16/h3,5-6,10,15H,2,4,7-9,12H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.339 g/mol  logS: -2.62465  SlogP: 3.14768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116569  Sterimol/B1: 2.50771  Sterimol/B2: 4.18125  Sterimol/B3: 4.32816
  Sterimol/B4: 6.34038  Sterimol/L: 15.5324 
 
 Surface and Volume Properties
  Accessible surface: 492.124  Positive charged surface: 340.114  Negative charged surface: 152.01  Volume: 251.875
  Hydrophobic surface: 387.888  Hydrophilic surface: 104.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02125826
LOPAC-ZINC03785159