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PUBCHEM-ZINC05497978

 MMsINC code: MMs03287260
Type: Neutral
Formula: C22H34N2O3
SMILES:   O1CCN(CC1)CC1(CN(C)C(CC1(OC(=O)CC)c1ccccc1)C)C
InChI:   InChI=1/C22H34N2O3/c1-5-20(25)27-22(19-9-7-6-8-10-19)15-18(2)23(4)16-21(22,3)17-24-11-13-26-14-12-24/h6-10,18H,5,11-17H2,1-4H3/t18-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.525 g/mol  logS: -3.01892  SlogP: 3.2091  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202554  Sterimol/B1: 3.32225  Sterimol/B2: 4.88444  Sterimol/B3: 5.19063
  Sterimol/B4: 7.394  Sterimol/L: 15.3129 
 
 Surface and Volume Properties
  Accessible surface: 614.329  Positive charged surface: 472.391  Negative charged surface: 141.938  Volume: 384.125
  Hydrophobic surface: 538.283  Hydrophilic surface: 76.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03287261
PUBCHEM-ZINC05497978