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NANOSIN-ZINC01951897

 MMsINC code: MMs02200525
Type: Ionized
Formula: C19H26N3O2+
SMILES:   O(\N=C(\c1ccccc1)/c1ncccc1)CC(O)C[NH2+]C(C)(C)C
InChI:   InChI=1/C19H25N3O2/c1-19(2,3)21-13-16(23)14-24-22-18(15-9-5-4-6-10-15)17-11-7-8-12-20-17/h4-12,16,21,23H,13-14H2,1-3H3/p+1/b22-18-/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.436 g/mol  logS: -3.10166  SlogP: 1.5734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552437  Sterimol/B1: 2.23941  Sterimol/B2: 4.6097  Sterimol/B3: 5.24473
  Sterimol/B4: 7.54636  Sterimol/L: 17.684 
 
 Surface and Volume Properties
  Accessible surface: 643.24  Positive charged surface: 441.08  Negative charged surface: 202.16  Volume: 344.125
  Hydrophobic surface: 539.88  Hydrophilic surface: 103.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02200524
NANOSIN-ZINC01951897