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PUBCHEM-ZINC03637849

 MMsINC code: MMs03030237
Type: Neutral
Formula: C22H32N2O
SMILES:   O=C(N)C(C(C)C)(CCCN(CC)CC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H32N2O/c1-5-24(6-2)16-10-15-22(17(3)4,21(23)25)20-14-9-12-18-11-7-8-13-19(18)20/h7-9,11-14,17H,5-6,10,15-16H2,1-4H3,(H2,23,25)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=243.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.511 g/mol  logS: -5.63897  SlogP: 4.3409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272822  Sterimol/B1: 3.15299  Sterimol/B2: 4.81522  Sterimol/B3: 5.56771
  Sterimol/B4: 8.15314  Sterimol/L: 13.1629 
 
 Surface and Volume Properties
  Accessible surface: 604.251  Positive charged surface: 408.592  Negative charged surface: 191.238  Volume: 361.25
  Hydrophobic surface: 463.322  Hydrophilic surface: 140.929
 
 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


MMs03030238
PUBCHEM-ZINC03637849