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NCID-ZINC01869697

 MMsINC code: MMs02375761
Type: Neutral
Formula: C22H25N3O4
SMILES:   O1c2c(OCC1C(O)CN1CCC(N3c4c(NC3=O)cccc4)CC1)cccc2
InChI:   InChI=1/C22H25N3O4/c26-18(21-14-28-19-7-3-4-8-20(19)29-21)13-24-11-9-15(10-12-24)25-17-6-2-1-5-16(17)23-22(25)27/h1-8,15,18,21,26H,9-14H2,(H,23,27)/t18-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=95.0392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -3.79223  SlogP: 2.7038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476006  Sterimol/B1: 3.10942  Sterimol/B2: 3.56587  Sterimol/B3: 4.72177
  Sterimol/B4: 4.80366  Sterimol/L: 21.4675 
 
 Surface and Volume Properties
  Accessible surface: 665.298  Positive charged surface: 453.103  Negative charged surface: 212.195  Volume: 373.125
  Hydrophobic surface: 554.098  Hydrophilic surface: 111.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs02375762
NCID-ZINC01869697