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PUBCHEM-ZINC05848197

 MMsINC code: MMs03415061
Type: Neutral
Formula: C23H32N2O
SMILES:   O=C(N)C(CC=C(C)C)(CCN(CC)CC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H32N2O/c1-5-25(6-2)17-16-23(22(24)26,15-14-18(3)4)21-13-9-11-19-10-7-8-12-20(19)21/h7-14H,5-6,15-17H2,1-4H3,(H2,24,26)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.522 g/mol  logS: -5.7454  SlogP: 4.6511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25123  Sterimol/B1: 2.29601  Sterimol/B2: 3.6449  Sterimol/B3: 6.16859
  Sterimol/B4: 8.98856  Sterimol/L: 15.1457 
 
 Surface and Volume Properties
  Accessible surface: 618.019  Positive charged surface: 391.015  Negative charged surface: 219.926  Volume: 382.25
  Hydrophobic surface: 497.604  Hydrophilic surface: 120.415
 
 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


MMs03415062
PUBCHEM-ZINC05848197