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PUBCHEM-ZINC01855335

 MMsINC code: MMs02828019
Type: Ionized
Formula: C19H31N2O2+
SMILES:   O(C(=O)c1ccc(N)cc1)CC([NH2+]C(C)C1CCCCC1)(C)C
InChI:   InChI=1/C19H30N2O2/c1-14(15-7-5-4-6-8-15)21-19(2,3)13-23-18(22)16-9-11-17(20)12-10-16/h9-12,14-15,21H,4-8,13,20H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.469 g/mol  logS: -4.38604  SlogP: 2.7364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651037  Sterimol/B1: 2.29682  Sterimol/B2: 2.91053  Sterimol/B3: 5.23458
  Sterimol/B4: 6.55722  Sterimol/L: 17.9928 
 
 Surface and Volume Properties
  Accessible surface: 611.976  Positive charged surface: 437.864  Negative charged surface: 174.112  Volume: 346.625
  Hydrophobic surface: 457.188  Hydrophilic surface: 154.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02828018
PUBCHEM-ZINC01855335