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ENAMINE-ZINC02653887

 MMsINC code: MMs01277347
Type: Neutral
Formula: C21H24N4O4
SMILES:   O(C)c1cc2c(N=C(NC2=O)CN2CCN(CC2)c2ccccc2O)cc1OC
InChI:   InChI=1/C21H24N4O4/c1-28-18-11-14-15(12-19(18)29-2)22-20(23-21(14)27)13-24-7-9-25(10-8-24)16-5-3-4-6-17(16)26/h3-6,11-12,26H,7-10,13H2,1-2H3,(H,22,23,27)

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Potential Energy
Epot(MMFF94)=185.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.447 g/mol  logS: -3.69874  SlogP: 2.005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415583  Sterimol/B1: 3.44581  Sterimol/B2: 3.60875  Sterimol/B3: 5.49365
  Sterimol/B4: 6.17716  Sterimol/L: 18.6292 
 
 Surface and Volume Properties
  Accessible surface: 665.511  Positive charged surface: 506.248  Negative charged surface: 159.263  Volume: 372.25
  Hydrophobic surface: 515.22  Hydrophilic surface: 150.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01277348
ENAMINE-ZINC02653887