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PUBCHEM-ZINC02001867

 MMsINC code: MMs02843901
Type: Ionized
Formula: C17H29N2O3+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)C(=O)N(CC)CC
InChI:   InChI=1/C17H28N2O3/c1-5-19(6-2)17(21)14-7-9-16(10-8-14)22-12-15(20)11-18-13(3)4/h7-10,13,15,18,20H,5-6,11-12H2,1-4H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.43 g/mol  logS: -2.32425  SlogP: 0.8801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305312  Sterimol/B1: 2.98457  Sterimol/B2: 3.05095  Sterimol/B3: 3.9103
  Sterimol/B4: 5.31165  Sterimol/L: 20.4839 
 
 Surface and Volume Properties
  Accessible surface: 628.657  Positive charged surface: 457.256  Negative charged surface: 171.4  Volume: 332.375
  Hydrophobic surface: 460.792  Hydrophilic surface: 167.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02843900
PUBCHEM-ZINC02001867