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IBS-ZINC02294049

 MMsINC code: MMs01825748
Type: Ionized
Formula: C25H33N2O2+
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(O)C[NH+]2CCC(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C25H32N2O2/c1-18-25(22-16-21(29-3)9-10-23(22)26(18)2)24(28)17-27-13-11-20(12-14-27)15-19-7-5-4-6-8-19/h4-10,16,20,24,28H,11-15,17H2,1-3H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.551 g/mol  logS: -4.34861  SlogP: 3.52099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478672  Sterimol/B1: 2.15662  Sterimol/B2: 3.66275  Sterimol/B3: 4.2987
  Sterimol/B4: 10.4773  Sterimol/L: 18.7082 
 
 Surface and Volume Properties
  Accessible surface: 714.072  Positive charged surface: 528.294  Negative charged surface: 180.568  Volume: 418
  Hydrophobic surface: 655.375  Hydrophilic surface: 58.697
 
 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:


MMs01825747
IBS-ZINC02294049