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CHEMDIV-ZINC02965229

 MMsINC code: MMs00899284
Type: Ionized
Formula: C23H33N4O2+
SMILES:   O=C1N(N=C(C=C1)c1ccc(cc1)C)CC(=O)NCCC[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C23H32N4O2/c1-17-5-7-20(8-6-17)21-9-10-23(29)27(25-21)16-22(28)24-11-4-12-26-14-18(2)13-19(3)15-26/h5-10,18-19H,4,11-16H2,1-3H3,(H,24,28)/p+1/t18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=72.7002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -4.49717  SlogP: 1.16462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378879  Sterimol/B1: 3.04754  Sterimol/B2: 3.69422  Sterimol/B3: 3.78129
  Sterimol/B4: 7.43624  Sterimol/L: 22.1991 
 
 Surface and Volume Properties
  Accessible surface: 750.487  Positive charged surface: 526.893  Negative charged surface: 223.594  Volume: 411.875
  Hydrophobic surface: 608.455  Hydrophilic surface: 142.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs00899283
CHEMDIV-ZINC02965229