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PUBCHEM-ZINC05138133

 MMsINC code: MMs03210122
Type: Ionized
Formula: C23H31N2O2+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccccc1C#Cc1cc(N(C)C)ccc1
InChI:   InChI=1/C23H30N2O2/c1-23(2,3)24-16-21(26)17-27-22-12-7-6-10-19(22)14-13-18-9-8-11-20(15-18)25(4)5/h6-12,15,21,24,26H,16-17H2,1-5H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.513 g/mol  logS: -4.55401  SlogP: 2.25401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049069  Sterimol/B1: 2.5196  Sterimol/B2: 4.54037  Sterimol/B3: 5.83458
  Sterimol/B4: 9.65096  Sterimol/L: 16.8307 
 
 Surface and Volume Properties
  Accessible surface: 713.572  Positive charged surface: 508.721  Negative charged surface: 204.852  Volume: 401.625
  Hydrophobic surface: 641.517  Hydrophilic surface: 72.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03210121
PUBCHEM-ZINC05138133