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PUBCHEM-ZINC03637846

 MMsINC code: MMs03030231
Type: Neutral
Formula: C19H26N2O
SMILES:   O=C(N)C(CCCN(C)C)(CC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H26N2O/c1-4-19(18(20)22,13-8-14-21(2)3)17-12-7-10-15-9-5-6-11-16(15)17/h5-7,9-12H,4,8,13-14H2,1-3H3,(H2,20,22)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -4.46933  SlogP: 3.3147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127853  Sterimol/B1: 2.3199  Sterimol/B2: 3.98795  Sterimol/B3: 5.75853
  Sterimol/B4: 7.09789  Sterimol/L: 16.0078 
 
 Surface and Volume Properties
  Accessible surface: 547.746  Positive charged surface: 390.646  Negative charged surface: 151.968  Volume: 315.875
  Hydrophobic surface: 451.628  Hydrophilic surface: 96.118
 
 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


MMs03030232
PUBCHEM-ZINC03637846