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CHEMBRIDGE-ZINC04745421

 MMsINC code: MMs00782553
Type: Ionized
Formula: C20H31N2O2+
SMILES:   O(C)c1cc(ccc1)C(=O)N1CCC([NH+]2CC(CC(C2)C)C)CC1
InChI:   InChI=1/C20H30N2O2/c1-15-11-16(2)14-22(13-15)18-7-9-21(10-8-18)20(23)17-5-4-6-19(12-17)24-3/h4-6,12,15-16,18H,7-11,13-14H2,1-3H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.48 g/mol  logS: -3.05897  SlogP: 1.8606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863649  Sterimol/B1: 3.13944  Sterimol/B2: 3.81469  Sterimol/B3: 5.26607
  Sterimol/B4: 6.38169  Sterimol/L: 17.3733 
 
 Surface and Volume Properties
  Accessible surface: 620.888  Positive charged surface: 484.963  Negative charged surface: 135.925  Volume: 352.125
  Hydrophobic surface: 537.016  Hydrophilic surface: 83.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00782552
CHEMBRIDGE-ZINC04745421