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NCID-ZINC01622213

 MMsINC code: MMs02270037
Type: Neutral
Formula: C25H26N2O
SMILES:   OC(CN(CC)CC)c1cc(nc2c1cccc2)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H26N2O/c1-3-27(4-2)17-25(28)22-16-24(26-23-12-8-7-11-21(22)23)20-14-13-18-9-5-6-10-19(18)15-20/h5-16,25,28H,3-4,17H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -6.56981  SlogP: 5.5257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405779  Sterimol/B1: 2.11492  Sterimol/B2: 2.26239  Sterimol/B3: 4.87784
  Sterimol/B4: 10.4615  Sterimol/L: 18.5371 
 
 Surface and Volume Properties
  Accessible surface: 662.102  Positive charged surface: 383.869  Negative charged surface: 259.868  Volume: 383.75
  Hydrophobic surface: 562.805  Hydrophilic surface: 99.297
 
 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


MMs02270038
NCID-ZINC01622213