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ENAMINE-ZINC03419864

 MMsINC code: MMs01431260
Type: Neutral
Formula: C18H30N3O3+
SMILES:   O(C)c1ccc(cc1)CCNC(=O)C[NH+](CC(=O)NC(C)C)CC
InChI:   InChI=1/C18H29N3O3/c1-5-21(13-18(23)20-14(2)3)12-17(22)19-11-10-15-6-8-16(24-4)9-7-15/h6-9,14H,5,10-13H2,1-4H3,(H,19,22)(H,20,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.456 g/mol  logS: -2.67056  SlogP: -0.21673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557741  Sterimol/B1: 2.12903  Sterimol/B2: 2.34737  Sterimol/B3: 5.48705
  Sterimol/B4: 9.26471  Sterimol/L: 19.9033 
 
 Surface and Volume Properties
  Accessible surface: 689.716  Positive charged surface: 518.25  Negative charged surface: 171.466  Volume: 357.75
  Hydrophobic surface: 527.891  Hydrophilic surface: 161.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01431261
ENAMINE-ZINC03419864