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CHEMDIV-ZINC06806931

 MMsINC code: MMs01034386
Type: Neutral
Formula: C21H29N3O2
SMILES:   O(CCC)c1ccc(cc1)CNC(=O)Cn1nc2CCCCCCc2c1
InChI:   InChI=1/C21H29N3O2/c1-2-13-26-19-11-9-17(10-12-19)14-22-21(25)16-24-15-18-7-5-3-4-6-8-20(18)23-24/h9-12,15H,2-8,13-14,16H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=78.2226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -4.35401  SlogP: 4.18004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037491  Sterimol/B1: 2.72791  Sterimol/B2: 3.74769  Sterimol/B3: 4.75651
  Sterimol/B4: 4.78916  Sterimol/L: 22.024 
 
 Surface and Volume Properties
  Accessible surface: 687.338  Positive charged surface: 511.099  Negative charged surface: 176.24  Volume: 367.125
  Hydrophobic surface: 585.589  Hydrophilic surface: 101.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.