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IBS-ZINC02214507

 MMsINC code: MMs01805103
Type: Ionized
Formula: C23H32N5O2+
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(N4CC[NH+](CC4)C)c3oc1nc2CC(C)C
InChI:   InChI=1/C23H31N5O2/c1-14(2)10-17-16-12-29-23(3,4)11-15(16)18-19-20(30-22(18)26-17)21(25-13-24-19)28-8-6-27(5)7-9-28/h13-14H,6-12H2,1-5H3/p+1

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Potential Energy
Epot(MMFF94)=101.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -5.81601  SlogP: 2.42184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430064  Sterimol/B1: 2.63705  Sterimol/B2: 2.89546  Sterimol/B3: 4.34232
  Sterimol/B4: 9.83482  Sterimol/L: 17.6055 
 
 Surface and Volume Properties
  Accessible surface: 702.122  Positive charged surface: 583.295  Negative charged surface: 112.593  Volume: 412.625
  Hydrophobic surface: 479.893  Hydrophilic surface: 222.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01805102
IBS-ZINC02214507