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IFLAB-ZINC04850848

 MMsINC code: MMs02064812
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.122 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: 0.0577634  Sterimol/B1: 2.97997  Sterimol/B2: 3.35311  Sterimol/B3: 4.1688
  Sterimol/B4: 9.35703  Sterimol/L: 18.1815 
 
 Surface and Volume Properties
  Accessible surface: 640.728  Positive charged surface: 504.293  Negative charged surface: 136.435  Volume: 339.125
  Hydrophobic surface: 563.519  Hydrophilic surface: 77.209
 
 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


MMs02064813
IFLAB-ZINC04850848