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PUBCHEM-ZINC00591620

 MMsINC code: MMs02711153
Type: Ionized
Formula: C26H23N4O3+
SMILES:   O=C(N1CC[NH+](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/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.495 g/mol  logS: -6.84417  SlogP: 3.2823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180518  Sterimol/B1: 2.60943  Sterimol/B2: 2.83045  Sterimol/B3: 6.97261
  Sterimol/B4: 10.0952  Sterimol/L: 16.5121 
 
 Surface and Volume Properties
  Accessible surface: 705.097  Positive charged surface: 379.934  Negative charged surface: 314.795  Volume: 417.125
  Hydrophobic surface: 522.901  Hydrophilic surface: 182.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02711152
PUBCHEM-ZINC00591620