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MAYBRIDGE-ZINC04336222

 MMsINC code: MMs02168508
Type: Neutral
Formula: C17H28N+
SMILES:   [NH2+](Cc1ccccc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C17H27N/c1-13(2)16-10-9-14(3)11-17(16)18-12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3/p+1/t14-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.418 g/mol  logS: -4.31956  SlogP: 3.4772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203644  Sterimol/B1: 2.20933  Sterimol/B2: 2.78924  Sterimol/B3: 4.44669
  Sterimol/B4: 8.34037  Sterimol/L: 12.852 
 
 Surface and Volume Properties
  Accessible surface: 509.057  Positive charged surface: 361.108  Negative charged surface: 147.949  Volume: 291.25
  Hydrophobic surface: 455.048  Hydrophilic surface: 54.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs02168509
MAYBRIDGE-ZINC04336222