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KEYORGANICS-ZINC04108509

 MMsINC code: MMs02124069
Type: Neutral
Formula: C19H26N2O3
SMILES:   O1CCN(CC1)C\C=C\C1N(CCC1)C(OCc1ccccc1)=O
InChI:   InChI=1/C19H26N2O3/c22-19(24-16-17-6-2-1-3-7-17)21-11-5-9-18(21)8-4-10-20-12-14-23-15-13-20/h1-4,6-8,18H,5,9-16H2/b8-4+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.428 g/mol  logS: -2.74941  SlogP: 2.9424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119947  Sterimol/B1: 3.38758  Sterimol/B2: 3.40792  Sterimol/B3: 4.43568
  Sterimol/B4: 8.49097  Sterimol/L: 15.5243 
 
 Surface and Volume Properties
  Accessible surface: 614.096  Positive charged surface: 460.537  Negative charged surface: 153.559  Volume: 337.125
  Hydrophobic surface: 553.101  Hydrophilic surface: 60.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02124070
KEYORGANICS-ZINC04108509