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CHEMDIV-ZINC04564901

 MMsINC code: MMs00937857
Type: Ionized
Formula: C23H31N2O+
SMILES:   O=C(Nc1ccc(cc1)C(C)C)C([NH+]1CC(CCC1)C)c1ccccc1
InChI:   InChI=1/C23H30N2O/c1-17(2)19-11-13-21(14-12-19)24-23(26)22(20-9-5-4-6-10-20)25-15-7-8-18(3)16-25/h4-6,9-14,17-18,22H,7-8,15-16H2,1-3H3,(H,24,26)/p+1/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.514 g/mol  logS: -5.68865  SlogP: 3.9001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073993  Sterimol/B1: 2.16965  Sterimol/B2: 3.46513  Sterimol/B3: 4.28678
  Sterimol/B4: 11.4142  Sterimol/L: 17.2198 
 
 Surface and Volume Properties
  Accessible surface: 672.925  Positive charged surface: 468.207  Negative charged surface: 204.718  Volume: 385.25
  Hydrophobic surface: 584.488  Hydrophilic surface: 88.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00937856
CHEMDIV-ZINC04564901