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IBS-ZINC02360132

 MMsINC code: MMs01842981
Type: Neutral
Formula: C24H35N5O2
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCCN(CC)CC)c3oc1nc2CCC
InChI:   InChI=1/C24H35N5O2/c1-6-10-18-17-14-30-24(4,5)13-16(17)19-20-21(31-23(19)28-18)22(27-15-26-20)25-11-9-12-29(7-2)8-3/h15H,6-14H2,1-5H3,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=83.0962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.577 g/mol  logS: -5.90158  SlogP: 4.98494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311719  Sterimol/B1: 2.2949  Sterimol/B2: 3.21064  Sterimol/B3: 4.18245
  Sterimol/B4: 10.3673  Sterimol/L: 19.9765 
 
 Surface and Volume Properties
  Accessible surface: 767.834  Positive charged surface: 595.453  Negative charged surface: 166.963  Volume: 434.625
  Hydrophobic surface: 524.569  Hydrophilic surface: 243.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01842982
IBS-ZINC02360132