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ENAMINE-ZINC03430421

 MMsINC code: MMs01437174
Type: Ionized
Formula: C21H28N3O2+
SMILES:   O=C(N1CCC[NH+](CC1)C)C(NC(=O)Cc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C21H27N3O2/c1-16(21(26)24-12-6-11-23(2)13-14-24)22-20(25)15-18-9-5-8-17-7-3-4-10-19(17)18/h3-5,7-10,16H,6,11-15H2,1-2H3,(H,22,25)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -4.08826  SlogP: 0.63397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216445  Sterimol/B1: 2.08166  Sterimol/B2: 4.78784  Sterimol/B3: 5.30051
  Sterimol/B4: 9.04571  Sterimol/L: 12.593 
 
 Surface and Volume Properties
  Accessible surface: 637.274  Positive charged surface: 453.224  Negative charged surface: 176.278  Volume: 367.625
  Hydrophobic surface: 527.275  Hydrophilic surface: 109.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01437173
ENAMINE-ZINC03430421