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IBS-ZINC06665357

 MMsINC code: MMs01964338
Type: Ionized
Formula: C24H30N3O2+
SMILES:   O(CC[NH+]1CC(CCC1)C)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C24H29N3O2/c1-17-7-6-12-27(16-17)13-14-29-20-10-11-21(22(28)15-20)24-23(18(2)25-26-24)19-8-4-3-5-9-19/h3-5,8-11,15,17,28H,6-7,12-14,16H2,1-2H3,(H,25,26)/p+1/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=64.9741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.523 g/mol  logS: -5.47372  SlogP: 3.45132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515778  Sterimol/B1: 3.35382  Sterimol/B2: 3.87089  Sterimol/B3: 4.4207
  Sterimol/B4: 7.42277  Sterimol/L: 19.3898 
 
 Surface and Volume Properties
  Accessible surface: 706.962  Positive charged surface: 512.344  Negative charged surface: 194.618  Volume: 404.25
  Hydrophobic surface: 582.784  Hydrophilic surface: 124.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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MMs01964337
IBS-ZINC06665357