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ENAMINE-ZINC02661746

 MMsINC code: MMs01282639
Type: Neutral
Formula: C18H28N3O3+
SMILES:   O1C(C[NH+](CC1C)CC(=O)Nc1ccc(N2CCOCC2)cc1)C
InChI:   InChI=1/C18H27N3O3/c1-14-11-20(12-15(2)24-14)13-18(22)19-16-3-5-17(6-4-16)21-7-9-23-10-8-21/h3-6,14-15H,7-13H2,1-2H3,(H,19,22)/p+1/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.44 g/mol  logS: -2.62526  SlogP: 0.1538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375653  Sterimol/B1: 2.77166  Sterimol/B2: 2.94635  Sterimol/B3: 4.2494
  Sterimol/B4: 5.85875  Sterimol/L: 19.6176 
 
 Surface and Volume Properties
  Accessible surface: 637.267  Positive charged surface: 495.097  Negative charged surface: 142.17  Volume: 342.25
  Hydrophobic surface: 508.111  Hydrophilic surface: 129.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01282640
ENAMINE-ZINC02661746