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CHEMDIV-ZINC00206982

 MMsINC code: MMs00839769
Type: Neutral
Formula: C19H27N2+
SMILES:   [NH2+](C1CCCCC1)C1CCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C19H26N2/c1-13-10-11-17-16(12-13)15-8-5-9-18(19(15)21-17)20-14-6-3-2-4-7-14/h10-12,14,18,20-21H,2-9H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.439 g/mol  logS: -4.07628  SlogP: 3.84529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609407  Sterimol/B1: 3.43297  Sterimol/B2: 4.02263  Sterimol/B3: 4.19143
  Sterimol/B4: 6.00279  Sterimol/L: 17.0858 
 
 Surface and Volume Properties
  Accessible surface: 562.887  Positive charged surface: 421.055  Negative charged surface: 135.85  Volume: 311
  Hydrophobic surface: 528.24  Hydrophilic surface: 34.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00839770
CHEMDIV-ZINC00206982