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NCID-ZINC04411119

 MMsINC code: MMs02385787
Type: Ionized
Formula: C24H34N2O3+2
SMILES:   O1CC[NH+](CC1)C(C([NH+]1CCOCC1)C(O)(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H32N2O3/c1-24(27,21-10-6-3-7-11-21)23(26-14-18-29-19-15-26)22(20-8-4-2-5-9-20)25-12-16-28-17-13-25/h2-11,22-23,27H,12-19H2,1H3/p+2/t22-,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.547 g/mol  logS: -3.58097  SlogP: 0.2412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.385005  Sterimol/B1: 2.21405  Sterimol/B2: 5.50506  Sterimol/B3: 6.92427
  Sterimol/B4: 8.33249  Sterimol/L: 14.9115 
 
 Surface and Volume Properties
  Accessible surface: 632.897  Positive charged surface: 475.419  Negative charged surface: 157.479  Volume: 418.5
  Hydrophobic surface: 560.474  Hydrophilic surface: 72.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs02385786
NCID-ZINC04411119