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ENAMINE-ZINC05174463

 MMsINC code: MMs01595133
Type: Neutral
Formula: C22H25N5O2
SMILES:   O=C(\C=[N+](/[O-])\c1ccc(N(C)C)cc1)c1ccc(-n2nncc2C(C)(C)C)cc
1
InChI:   InChI=1/C22H25N5O2/c1-22(2,3)21-14-23-24-27(21)19-8-6-16(7-9-19)20(28)15-26(29)18-12-10-17(11-13-18)25(4)5/h6-15H,1-5H3/b26-15-

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Potential Energy
Epot(MMFF94)=177.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.475 g/mol  logS: -4.49454  SlogP: 3.7263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608715  Sterimol/B1: 2.60619  Sterimol/B2: 4.65087  Sterimol/B3: 5.07572
  Sterimol/B4: 6.17314  Sterimol/L: 19.6935 
 
 Surface and Volume Properties
  Accessible surface: 678.985  Positive charged surface: 414.388  Negative charged surface: 264.597  Volume: 385
  Hydrophobic surface: 522.017  Hydrophilic surface: 156.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.