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CHEMBRIDGE-ZINC04958071

 MMsINC code: MMs00815745
Type: Neutral
Formula: C19H29N2+
SMILES:   [NH2+](Cc1ccc(N(C)C)cc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C19H28N2/c1-21(2)18-5-3-14(4-6-18)13-20-19-10-15-7-16(11-19)9-17(8-15)12-19/h3-6,15-17,20H,7-13H2,1-2H3/p+1/t15-,16+,17-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.455 g/mol  logS: -3.85488  SlogP: 3.0512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670353  Sterimol/B1: 2.40485  Sterimol/B2: 3.72336  Sterimol/B3: 4.2207
  Sterimol/B4: 4.90169  Sterimol/L: 16.3926 
 
 Surface and Volume Properties
  Accessible surface: 543.069  Positive charged surface: 455.238  Negative charged surface: 87.83  Volume: 312
  Hydrophobic surface: 524.381  Hydrophilic surface: 18.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00815746
CHEMBRIDGE-ZINC04958071