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NCID-ZINC05340650

 MMsINC code: MMs02453161
Type: Neutral
Formula: C18H24N2O2
SMILES:   O1c2c3C45C(C(N(CC4)C)Cc3ccc2OC)C(N)CCC15
InChI:   InChI=1/C18H24N2O2/c1-20-8-7-18-14-6-4-11(19)16(18)12(20)9-10-3-5-13(21-2)17(22-14)15(10)18/h3,5,11-12,14,16H,4,6-9,19H2,1-2H3/t11-,12-,14+,16+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -2.17107  SlogP: 1.69147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304352  Sterimol/B1: 2.21437  Sterimol/B2: 4.12456  Sterimol/B3: 4.30613
  Sterimol/B4: 7.62309  Sterimol/L: 13.0696 
 
 Surface and Volume Properties
  Accessible surface: 481.234  Positive charged surface: 410.861  Negative charged surface: 70.3726  Volume: 287.5
  Hydrophobic surface: 428.815  Hydrophilic surface: 52.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02453162
NCID-ZINC05340650