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IBS-ZINC02201117

 MMsINC code: MMs01800625
Type: Ionized
Formula: C23H34N5O2+
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCC[NH+](C)C)c3oc1nc2CC(C)C
InChI:   InChI=1/C23H33N5O2/c1-14(2)10-17-16-12-29-23(3,4)11-15(16)18-19-20(30-22(18)27-17)21(26-13-25-19)24-8-7-9-28(5)6/h13-14H,7-12H2,1-6H3,(H,24,25,26)/p+1

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Potential Energy
Epot(MMFF94)=57.9749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.558 g/mol  logS: -5.73799  SlogP: 3.03364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346417  Sterimol/B1: 2.44956  Sterimol/B2: 2.96299  Sterimol/B3: 4.38985
  Sterimol/B4: 9.82085  Sterimol/L: 19.5144 
 
 Surface and Volume Properties
  Accessible surface: 740.968  Positive charged surface: 609.305  Negative charged surface: 126.741  Volume: 423.75
  Hydrophobic surface: 484.993  Hydrophilic surface: 255.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01800624
IBS-ZINC02201117