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PUBCHEM-ZINC00702447

 MMsINC code: MMs02731222
Type: Neutral
Formula: C25H25N3O3
SMILES:   O=C1C(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/h3-5,7-11,14-16,21-22H,6,12-13H2,1-2H3/t21-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=85.7785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.20312  SlogP: 3.90364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135705  Sterimol/B1: 3.59777  Sterimol/B2: 5.54194  Sterimol/B3: 6.28594
  Sterimol/B4: 7.10396  Sterimol/L: 17.5468 
 
 Surface and Volume Properties
  Accessible surface: 712.603  Positive charged surface: 442.565  Negative charged surface: 270.038  Volume: 406.75
  Hydrophobic surface: 595.15  Hydrophilic surface: 117.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02731223
PUBCHEM-ZINC00702447


MMs02731224
PUBCHEM-ZINC00702447


MMs02731225
PUBCHEM-ZINC00702447


MMs02731226
PUBCHEM-ZINC00702447