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ENAMINE-ZINC04485357

 MMsINC code: MMs01541669
Type: Neutral
Formula: C17H22N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC=C2)CC(=O)N1C(CCCC1C)C
InChI:   InChI=1/C17H21N3O3/c1-12-6-5-7-13(2)20(12)16(21)11-23-17(22)14-10-19-9-4-3-8-15(19)18-14/h3-4,8-10,12-13H,5-7,11H2,1-2H3/p+1/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=51.1855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.381 g/mol  logS: -2.60113  SlogP: 1.746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350557  Sterimol/B1: 2.18783  Sterimol/B2: 2.91497  Sterimol/B3: 4.91362
  Sterimol/B4: 6.56008  Sterimol/L: 17.6607 
 
 Surface and Volume Properties
  Accessible surface: 576.263  Positive charged surface: 421.235  Negative charged surface: 155.027  Volume: 311.5
  Hydrophobic surface: 402.461  Hydrophilic surface: 173.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01541670
ENAMINE-ZINC04485357