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NCID-ZINC05758529

 MMsINC code: MMs02494762
Type: Neutral
Formula: C22H27N3O3
SMILES:   O(CCN(CC)CC)C=1N=C2N(C=CC=C2)C(=O)C=1Cc1ccc(OC)cc1
InChI:   InChI=1/C22H27N3O3/c1-4-24(5-2)14-15-28-21-19(16-17-9-11-18(27-3)12-10-17)22(26)25-13-7-6-8-20(25)23-21/h6-13H,4-5,14-16H2,1-3H3

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Potential Energy
Epot(MMFF94)=74.3015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -4.30511  SlogP: 3.13187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152937  Sterimol/B1: 3.12758  Sterimol/B2: 4.92934  Sterimol/B3: 7.26604
  Sterimol/B4: 7.44534  Sterimol/L: 14.3033 
 
 Surface and Volume Properties
  Accessible surface: 665.384  Positive charged surface: 467.59  Negative charged surface: 197.794  Volume: 384.125
  Hydrophobic surface: 573.543  Hydrophilic surface: 91.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02494763
NCID-ZINC05758529