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CHEMDIV-ZINC06752865

 MMsINC code: MMs01016054
Type: Neutral
Formula: C25H29N3O3
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCCOC(C)C)C2=O)c1ccc(cc1)CC
InChI:   InChI=1/C25H29N3O3/c1-4-17-10-12-18(13-11-17)24-21-22(19-8-5-6-9-20(19)29)26-27-23(21)25(30)28(24)14-7-15-31-16(2)3/h5-6,8-13,16,24,29H,4,7,14-15H2,1-3H3,(H,26,27)/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=109.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.92548  SlogP: 4.80047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100388  Sterimol/B1: 2.37639  Sterimol/B2: 2.51445  Sterimol/B3: 5.30459
  Sterimol/B4: 10.5171  Sterimol/L: 18.3715 
 
 Surface and Volume Properties
  Accessible surface: 718.955  Positive charged surface: 489.522  Negative charged surface: 229.433  Volume: 418.75
  Hydrophobic surface: 506.584  Hydrophilic surface: 212.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.