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NCID-ZINC01707530

 MMsINC code: MMs02335735
Type: Neutral
Formula: C25H32N2O
SMILES:   OC(CN(CCCC)CCCC)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C25H32N2O/c1-3-5-16-27(17-6-4-2)19-25(28)22-18-24(20-12-8-7-9-13-20)26-23-15-11-10-14-21(22)23/h7-15,18,25,28H,3-6,16-17,19H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.544 g/mol  logS: -6.12591  SlogP: 5.9329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880485  Sterimol/B1: 2.21065  Sterimol/B2: 2.75616  Sterimol/B3: 5.30363
  Sterimol/B4: 12.0709  Sterimol/L: 18.1708 
 
 Surface and Volume Properties
  Accessible surface: 716.64  Positive charged surface: 459.33  Negative charged surface: 247.667  Volume: 407.5
  Hydrophobic surface: 618.272  Hydrophilic surface: 98.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02335736
NCID-ZINC01707530