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IFLAB-ZINC04850849

 MMsINC code: MMs02064814
Type: Neutral
Formula: C18H29N3O2
SMILES:   O(CC(=O)NCC(N1CCN(CC1)C)c1ccc(cc1)C)CC
InChI:   InChI=1/C18H29N3O2/c1-4-23-14-18(22)19-13-17(16-7-5-15(2)6-8-16)21-11-9-20(3)10-12-21/h5-8,17H,4,9-14H2,1-3H3,(H,19,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.449 g/mol  logS: -2.4194  SlogP: 1.53172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093575  Sterimol/B1: 3.14213  Sterimol/B2: 4.26779  Sterimol/B3: 4.63771
  Sterimol/B4: 7.8932  Sterimol/L: 18.0433 
 
 Surface and Volume Properties
  Accessible surface: 629.412  Positive charged surface: 492.432  Negative charged surface: 136.979  Volume: 336.25
  Hydrophobic surface: 548.619  Hydrophilic surface: 80.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02064815
IFLAB-ZINC04850849