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PUBCHEM-ZINC00597677

 MMsINC code: MMs02711317
Type: Neutral
Formula: C25H26N4O4
SMILES:   O1CCN(CC1)CCNC(=O)c1c(cc(nc1C)-c1ccccc1)-c1cc([N+](=O)[O-])c
cc1
InChI:   InChI=1/C25H26N4O4/c1-18-24(25(30)26-10-11-28-12-14-33-15-13-28)22(20-8-5-9-21(16-20)29(31)32)17-23(27-18)19-6-3-2-4-7-19/h2-9,16-17H,10-15H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.507 g/mol  logS: -6.38742  SlogP: 3.69422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484529  Sterimol/B1: 2.09743  Sterimol/B2: 2.49859  Sterimol/B3: 5.16717
  Sterimol/B4: 11.3091  Sterimol/L: 19.7967 
 
 Surface and Volume Properties
  Accessible surface: 734.703  Positive charged surface: 438.37  Negative charged surface: 286.786  Volume: 425.125
  Hydrophobic surface: 593.951  Hydrophilic surface: 140.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02711318
PUBCHEM-ZINC00597677