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PUBCHEM-ZINC00702447

 MMsINC code: MMs02731224
Type: Tautomer
Formula: C25H25N3O3
SMILES:   O=C1/C(=C(/O)\c2cc(ccc2C)C)/C(N(CCCn2ccnc2)C1=O)c1ccccc1
InChI:   InChI=1/C25H25N3O3/c1-17-9-10-18(2)20(15-17)23(29)21-22(19-7-4-3-5-8-19)28(25(31)24(21)30)13-6-12-27-14-11-26-16-27/h3-5,7-11,14-16,22,29H,6,12-13H2,1-2H3/b23-21-/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=96.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.30478  SlogP: 4.37384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146404  Sterimol/B1: 2.39065  Sterimol/B2: 3.58495  Sterimol/B3: 4.89272
  Sterimol/B4: 8.45104  Sterimol/L: 15.4007 
 
 Surface and Volume Properties
  Accessible surface: 638.761  Positive charged surface: 420.644  Negative charged surface: 218.118  Volume: 405.875
  Hydrophobic surface: 497.044  Hydrophilic surface: 141.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02731222
PUBCHEM-ZINC00702447