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ENAMINE-ZINC07141041

 MMsINC code: MMs01722682
Type: Neutral
Formula: C23H30N3O3+
SMILES:   O=C1N(CCCC(=O)NCCC[NH+](CC)CC)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C23H29N3O3/c1-3-25(4-2)15-8-14-24-20(27)13-7-16-26-22(28)18-11-5-9-17-10-6-12-19(21(17)18)23(26)29/h5-6,9-12H,3-4,7-8,13-16H2,1-2H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -4.79856  SlogP: 1.647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226615  Sterimol/B1: 2.79702  Sterimol/B2: 3.17875  Sterimol/B3: 3.62586
  Sterimol/B4: 6.98158  Sterimol/L: 22.9473 
 
 Surface and Volume Properties
  Accessible surface: 725.923  Positive charged surface: 495.462  Negative charged surface: 220.652  Volume: 404.75
  Hydrophobic surface: 545.829  Hydrophilic surface: 180.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01722683
ENAMINE-ZINC07141041