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ENAMINE-ZINC06602127

 MMsINC code: MMs01683258
Type: Ionized
Formula: C17H24N3O4+
SMILES:   O(C(=O)c1ccc(NC(=O)C[NH+]2CCC(CC2)C(=O)N)cc1)CC
InChI:   InChI=1/C17H23N3O4/c1-2-24-17(23)13-3-5-14(6-4-13)19-15(21)11-20-9-7-12(8-10-20)16(18)22/h3-6,12H,2,7-11H2,1H3,(H2,18,22)(H,19,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.396 g/mol  logS: -2.75683  SlogP: -0.418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290426  Sterimol/B1: 2.69236  Sterimol/B2: 3.51131  Sterimol/B3: 3.94267
  Sterimol/B4: 4.22676  Sterimol/L: 21.3124 
 
 Surface and Volume Properties
  Accessible surface: 622.189  Positive charged surface: 447.633  Negative charged surface: 174.555  Volume: 326.625
  Hydrophobic surface: 402.628  Hydrophilic surface: 219.561
 
 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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Parent related molecule:


MMs01683257
ENAMINE-ZINC06602127