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CHEMDIV-ZINC04104143

 MMsINC code: MMs00926721
Type: Ionized
Formula: C23H36N3O2+
SMILES:   O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCCC[NH+]1CCCCC1CC
InChI:   InChI=1/C23H35N3O2/c1-3-20-7-4-5-15-25(20)16-6-14-24-23(28)21-12-13-22(27)26(21)17-19-10-8-18(2)9-11-19/h8-11,20-21H,3-7,12-17H2,1-2H3,(H,24,28)/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.56 g/mol  logS: -3.66244  SlogP: 2.10612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668412  Sterimol/B1: 3.6465  Sterimol/B2: 3.69541  Sterimol/B3: 4.18725
  Sterimol/B4: 8.97232  Sterimol/L: 17.0201 
 
 Surface and Volume Properties
  Accessible surface: 722.978  Positive charged surface: 530.905  Negative charged surface: 192.073  Volume: 416.5
  Hydrophobic surface: 615.332  Hydrophilic surface: 107.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00926720
CHEMDIV-ZINC04104143