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AURORAFEINCHEMIE-ZINC04027134

 MMsINC code: MMs00462051
Type: Neutral
Formula: C11H18N+
SMILES:   [NH2+]1C(CC=CC1CC=C)CC=C
InChI:   InChI=1/C11H17N/c1-3-6-10-8-5-9-11(12-10)7-4-2/h3-5,8,10-12H,1-2,6-7,9H2/p+1/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.272 g/mol  logS: -1.25287  SlogP: 1.3991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202579  Sterimol/B1: 2.57485  Sterimol/B2: 3.67612  Sterimol/B3: 4.06521
  Sterimol/B4: 5.66823  Sterimol/L: 10.7825 
 
 Surface and Volume Properties
  Accessible surface: 390.664  Positive charged surface: 276.679  Negative charged surface: 113.984  Volume: 197.75
  Hydrophobic surface: 276.652  Hydrophilic surface: 114.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00462052
AURORAFEINCHEMIE-ZINC04027134