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CHEMDIV-ZINC04670224

 MMsINC code: MMs00940993
Type: Neutral
Formula: C19H30N2O3
SMILES:   O1c2c(cc(OCC)cc2)C(NCCN2CCOCC2)CC1(C)C
InChI:   InChI=1/C19H30N2O3/c1-4-23-15-5-6-18-16(13-15)17(14-19(2,3)24-18)20-7-8-21-9-11-22-12-10-21/h5-6,13,17,20H,4,7-12,14H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.46 g/mol  logS: -2.74775  SlogP: 2.7048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739602  Sterimol/B1: 1.9761  Sterimol/B2: 3.84708  Sterimol/B3: 3.86882
  Sterimol/B4: 11.4053  Sterimol/L: 16.284 
 
 Surface and Volume Properties
  Accessible surface: 633.06  Positive charged surface: 495.423  Negative charged surface: 137.636  Volume: 344
  Hydrophobic surface: 540.294  Hydrophilic surface: 92.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00940994
CHEMDIV-ZINC04670224