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CHEMDIV-ZINC06912724

 MMsINC code: MMs01059963
Type: Ionized
Formula: C22H34N3O+
SMILES:   O=C(NCCC[NH+]1CCCCC1C)c1cc2c(n(CC)c(C)c2C)cc1
InChI:   InChI=1/C22H33N3O/c1-5-25-18(4)17(3)20-15-19(10-11-21(20)25)22(26)23-12-8-14-24-13-7-6-9-16(24)2/h10-11,15-16H,5-9,12-14H2,1-4H3,(H,23,26)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.534 g/mol  logS: -3.67262  SlogP: 3.12164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478359  Sterimol/B1: 2.3722  Sterimol/B2: 2.94974  Sterimol/B3: 5.20461
  Sterimol/B4: 7.70592  Sterimol/L: 19.492 
 
 Surface and Volume Properties
  Accessible surface: 687.824  Positive charged surface: 505.434  Negative charged surface: 177.73  Volume: 389.5
  Hydrophobic surface: 583.551  Hydrophilic surface: 104.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01059962
CHEMDIV-ZINC06912724