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PUBCHEM-ZINC00591620

 MMsINC code: MMs02711152
Type: Neutral
Formula: C26H22N4O3
SMILES:   O=C(N1CCN(CC1)C1c2cc([N+](=O)[O-])ccc2-c2c1cccc2)c1cc2c([nH]
cc2)cc1
InChI:   InChI=1/C26H22N4O3/c31-26(18-5-8-24-17(15-18)9-10-27-24)29-13-11-28(12-14-29)25-22-4-2-1-3-20(22)21-7-6-19(30(32)33)16-23(21)25/h1-10,15-16,25,27H,11-14H2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.487 g/mol  logS: -6.86856  SlogP: 4.6994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229062  Sterimol/B1: 2.44436  Sterimol/B2: 3.20563  Sterimol/B3: 7.82818
  Sterimol/B4: 9.78663  Sterimol/L: 14.7106 
 
 Surface and Volume Properties
  Accessible surface: 688.082  Positive charged surface: 365.061  Negative charged surface: 312.58  Volume: 406.625
  Hydrophobic surface: 520.5  Hydrophilic surface: 167.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs02711153
PUBCHEM-ZINC00591620