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NCID-ZINC05892908

 MMsINC code: MMs02511009
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=[N+]([O-])c1ccccc1C1N2C(C3N1CCc1c3[nH]c3c1cccc3)CCCC2
InChI:   InChI=1/C23H24N4O2/c28-27(29)19-10-4-2-8-17(19)23-25-13-6-5-11-20(25)22-21-16(12-14-26(22)23)15-7-1-3-9-18(15)24-21/h1-4,7-10,20,22-24H,5-6,11-14H2/t20-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -5.12276  SlogP: 4.73317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110656  Sterimol/B1: 3.86061  Sterimol/B2: 3.8853  Sterimol/B3: 4.6139
  Sterimol/B4: 6.71119  Sterimol/L: 15.9824 
 
 Surface and Volume Properties
  Accessible surface: 583.638  Positive charged surface: 356.434  Negative charged surface: 221.64  Volume: 363.5
  Hydrophobic surface: 507.733  Hydrophilic surface: 75.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.