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PUBCHEM-ZINC06615381

 MMsINC code: MMs03820591
Type: Neutral
Formula: C10H14N2
SMILES:   n1cc(ccc1)CC1CCNC1
InChI:   InChI=1/C10H14N2/c1-2-9(7-11-4-1)6-10-3-5-12-8-10/h1-2,4,7,10,12H,3,5-6,8H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.236 g/mol  logS: -0.35565  SlogP: 1.23357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112077  Sterimol/B1: 2.44139  Sterimol/B2: 2.92776  Sterimol/B3: 3.25412
  Sterimol/B4: 4.87932  Sterimol/L: 12.1493 
 
 Surface and Volume Properties
  Accessible surface: 366.115  Positive charged surface: 292.935  Negative charged surface: 73.1805  Volume: 175.25
  Hydrophobic surface: 316.335  Hydrophilic surface: 49.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03820592
PUBCHEM-ZINC06615381