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NCID-ZINC04808168

 MMsINC code: MMs02409150
Type: Neutral
Formula: C26H29N3O5
SMILES:   O(C)c1ccc(cc1)CN1CCCN(Cc2ccc(OC)cc2)C1c1cc([N+](=O)[O-])ccc1
O
InChI:   InChI=1/C26H29N3O5/c1-33-22-9-4-19(5-10-22)17-27-14-3-15-28(18-20-6-11-23(34-2)12-7-20)26(27)24-16-21(29(31)32)8-13-25(24)30/h4-13,16,26,30H,3,14-15,17-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.534 g/mol  logS: -5.4504  SlogP: 5.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152651  Sterimol/B1: 2.20077  Sterimol/B2: 3.195  Sterimol/B3: 7.28863
  Sterimol/B4: 8.66286  Sterimol/L: 19.5032 
 
 Surface and Volume Properties
  Accessible surface: 729.294  Positive charged surface: 479.399  Negative charged surface: 249.895  Volume: 439.875
  Hydrophobic surface: 594.506  Hydrophilic surface: 134.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.