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IFLAB-ZINC02500428

 MMsINC code: MMs01992366
Type: Neutral
Formula: C19H24N2O2
SMILES:   OC(CNC(CC)CO)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C19H24N2O2/c1-2-14(13-22)20-11-15(23)12-21-18-9-5-3-7-16(18)17-8-4-6-10-19(17)21/h3-10,14-15,20,22-23H,2,11-13H2,1H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -3.30631  SlogP: 2.7823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521074  Sterimol/B1: 2.39607  Sterimol/B2: 3.91714  Sterimol/B3: 4.22281
  Sterimol/B4: 7.9672  Sterimol/L: 15.0102 
 
 Surface and Volume Properties
  Accessible surface: 579.464  Positive charged surface: 375.906  Negative charged surface: 193.05  Volume: 323.5
  Hydrophobic surface: 478.471  Hydrophilic surface: 100.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs01992367
IFLAB-ZINC02500428