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IBS-ZINC02202111

 MMsINC code: MMs01800982
Type: Neutral
Formula: C24H33N2+
SMILES:   [nH+]1c2c(n(CC(CC)C)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C24H32N2/c1-6-18(4)16-26-23-10-8-7-9-22(23)25-24(26)19(5)21-13-11-20(12-14-21)15-17(2)3/h7-14,17-19H,6,15-16H2,1-5H3/p+1/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.542 g/mol  logS: -6.77627  SlogP: 6.11817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119685  Sterimol/B1: 2.41771  Sterimol/B2: 3.75737  Sterimol/B3: 4.3333
  Sterimol/B4: 9.85265  Sterimol/L: 17.4219 
 
 Surface and Volume Properties
  Accessible surface: 657.27  Positive charged surface: 473.166  Negative charged surface: 184.105  Volume: 398.5
  Hydrophobic surface: 545.35  Hydrophilic surface: 111.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01800983
IBS-ZINC02202111