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CHEMDIV-ZINC02475567

 MMsINC code: MMs00879746
Type: Neutral
Formula: C21H24N2O
SMILES:   OC(CN(CC=C)CC=C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C21H24N2O/c1-3-13-22(14-4-2)15-17(24)16-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h3-12,17,24H,1-2,13-16H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -4.10328  SlogP: 4.0958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11253  Sterimol/B1: 2.32554  Sterimol/B2: 3.29419  Sterimol/B3: 6.2251
  Sterimol/B4: 8.42546  Sterimol/L: 14.7083 
 
 Surface and Volume Properties
  Accessible surface: 610.267  Positive charged surface: 342.728  Negative charged surface: 256.616  Volume: 341.625
  Hydrophobic surface: 476.315  Hydrophilic surface: 133.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00879747
CHEMDIV-ZINC02475567