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NCID-ZINC01731154

 MMsINC code: MMs02354008
Type: Neutral
Formula: C21H28N2O
SMILES:   O=C(N)C(CC=C(C)C)(CCN(C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H28N2O/c1-16(2)11-12-21(20(22)24,13-14-23(3)4)19-10-9-17-7-5-6-8-18(17)15-19/h5-11,15H,12-14H2,1-4H3,(H2,22,24)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -5.09098  SlogP: 3.8709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176773  Sterimol/B1: 2.05096  Sterimol/B2: 3.20004  Sterimol/B3: 5.37604
  Sterimol/B4: 9.15425  Sterimol/L: 15.5442 
 
 Surface and Volume Properties
  Accessible surface: 595.864  Positive charged surface: 411.927  Negative charged surface: 175.343  Volume: 347.5
  Hydrophobic surface: 515.362  Hydrophilic surface: 80.502
 
 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


MMs02354009
NCID-ZINC01731154