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NCID-ZINC01656891

 MMsINC code: MMs02295150
Type: Ionized
Formula: C16H22N3O2+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1c2cc([nH]c2ccc1)C#N
InChI:   InChI=1/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-7,12,18-20H,9-10H2,1-3H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -2.75065  SlogP: 1.14118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384853  Sterimol/B1: 2.40169  Sterimol/B2: 4.31166  Sterimol/B3: 4.80732
  Sterimol/B4: 6.63181  Sterimol/L: 17.0745 
 
 Surface and Volume Properties
  Accessible surface: 570.763  Positive charged surface: 372.055  Negative charged surface: 193.052  Volume: 297.5
  Hydrophobic surface: 370.863  Hydrophilic surface: 199.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02295149
NCID-ZINC01656891