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ENAMINE-ZINC05270966

 MMsINC code: MMs01606675
Type: Neutral
Formula: C19H18N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC(=C2)C)CC(=O)N1CCc2c1cccc2
InChI:   InChI=1/C19H17N3O3/c1-13-6-8-21-11-15(20-17(21)10-13)19(24)25-12-18(23)22-9-7-14-4-2-3-5-16(14)22/h2-6,8,10-11H,7,9,12H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=68.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.371 g/mol  logS: -3.53069  SlogP: 1.93587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00602141  Sterimol/B1: 2.46086  Sterimol/B2: 2.46744  Sterimol/B3: 2.55117
  Sterimol/B4: 6.44399  Sterimol/L: 18.6806 
 
 Surface and Volume Properties
  Accessible surface: 607.887  Positive charged surface: 412.128  Negative charged surface: 195.759  Volume: 321.875
  Hydrophobic surface: 457.898  Hydrophilic surface: 149.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01606676
ENAMINE-ZINC05270966