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IBS-ZINC05345436

 MMsINC code: MMs01941212
Type: Ionized
Formula: C18H26N3O2+
SMILES:   O(C)c1cc2c([nH]c(C(=O)N(C)C3CC[NH+](CC3)C)c2C)cc1
InChI:   InChI=1/C18H25N3O2/c1-12-15-11-14(23-4)5-6-16(15)19-17(12)18(22)21(3)13-7-9-20(2)10-8-13/h5-6,11,13,19H,7-10H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -2.50457  SlogP: 1.23402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323922  Sterimol/B1: 2.04994  Sterimol/B2: 2.6539  Sterimol/B3: 4.30446
  Sterimol/B4: 6.45034  Sterimol/L: 19.1893 
 
 Surface and Volume Properties
  Accessible surface: 579.688  Positive charged surface: 454.138  Negative charged surface: 120.188  Volume: 326.625
  Hydrophobic surface: 473.473  Hydrophilic surface: 106.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01941211
IBS-ZINC05345436