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CHEMDIV-ZINC06873332

 MMsINC code: MMs01050292
Type: Neutral
Formula: C21H21N3O3
SMILES:   o1nc(cc1C(=O)N1CCN(CC1)Cc1ccccc1)-c1ccccc1O
InChI:   InChI=1/C21H21N3O3/c25-19-9-5-4-8-17(19)18-14-20(27-22-18)21(26)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16/h1-9,14,25H,10-13,15H2

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Potential Energy
Epot(MMFF94)=121.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.07215  SlogP: 3.2716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240331  Sterimol/B1: 2.86486  Sterimol/B2: 4.00822  Sterimol/B3: 4.0221
  Sterimol/B4: 4.42533  Sterimol/L: 20.9698 
 
 Surface and Volume Properties
  Accessible surface: 638.453  Positive charged surface: 407.67  Negative charged surface: 230.784  Volume: 348.375
  Hydrophobic surface: 531.708  Hydrophilic surface: 106.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01050293
CHEMDIV-ZINC06873332