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ENAMINE-ZINC06650243

 MMsINC code: MMs01691210
Type: Ionized
Formula: C21H28N3O2+
SMILES:   O(C)c1ccc(cc1)C([NH+]1CCCC1)CNC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C21H27N3O2/c1-16-5-9-18(10-6-16)23-21(25)22-15-20(24-13-3-4-14-24)17-7-11-19(26-2)12-8-17/h5-12,20H,3-4,13-15H2,1-2H3,(H2,22,23,25)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -4.14627  SlogP: 2.64062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505635  Sterimol/B1: 3.79042  Sterimol/B2: 4.01004  Sterimol/B3: 4.98332
  Sterimol/B4: 5.09943  Sterimol/L: 20.7106 
 
 Surface and Volume Properties
  Accessible surface: 654.986  Positive charged surface: 484.823  Negative charged surface: 170.163  Volume: 367.875
  Hydrophobic surface: 580.083  Hydrophilic surface: 74.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01691209
ENAMINE-ZINC06650243