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ENAMINE-ZINC02633045

 MMsINC code: MMs01263610
Type: Neutral
Formula: C21H24N3O3+
SMILES:   O=C1N(C(C(=O)NCC([NH+](C)C)c2ccccc2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C21H23N3O3/c1-14(24-20(26)16-11-7-8-12-17(16)21(24)27)19(25)22-13-18(23(2)3)15-9-5-4-6-10-15/h4-12,14,18H,13H2,1-3H3,(H,22,25)/p+1/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -4.07591  SlogP: 0.7686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104697  Sterimol/B1: 2.11738  Sterimol/B2: 4.80468  Sterimol/B3: 5.7662
  Sterimol/B4: 5.8717  Sterimol/L: 16.965 
 
 Surface and Volume Properties
  Accessible surface: 611.708  Positive charged surface: 422.168  Negative charged surface: 189.54  Volume: 366.625
  Hydrophobic surface: 458.403  Hydrophilic surface: 153.305
 
 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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Ions/Tautomers related molecules


MMs01263611
ENAMINE-ZINC02633045