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NCID-ZINC05742791

 MMsINC code: MMs02493687
Type: Neutral
Formula: C30H32N4O2
SMILES:   OC(=O)CCc1c=2[nH]c(c1)=CC1=NC(=Cc3[nH]c(C=C4N=C(C=C4C)C=2)c(
CC)c3C)C(CC)=C1C
InChI:   InChI=1/C30H32N4O2/c1-6-22-17(4)25-12-21-11-19(8-9-30(35)36)27(32-21)13-20-10-16(3)24(31-20)14-28-23(7-2)18(5)26(34-28)15-29(22)33-25/h10-15,32,34H,6-9H2,1-5H3,(H,35,36)/b20-13-,21-12-,24-14-,25-12-,26-15-,27-13-,28-14-,29-15-

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Potential Energy
Epot(MMFF94)=85.6445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.612 g/mol  logS: -5.84556  SlogP: 4.76936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419882  Sterimol/B1: 2.47291  Sterimol/B2: 3.56714  Sterimol/B3: 3.93649
  Sterimol/B4: 11.7377  Sterimol/L: 18.0158 
 
 Surface and Volume Properties
  Accessible surface: 781.886  Positive charged surface: 479.539  Negative charged surface: 302.347  Volume: 483
  Hydrophobic surface: 611.587  Hydrophilic surface: 170.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02493688
NCID-ZINC05742791