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IBS-ZINC02444033

 MMsINC code: MMs01866460
Type: Neutral
Formula: C27H26N4O4
SMILES:   O(CC)c1cc(ccc1O)C1N(Cc2cccnc2)C(=O)c2n[nH]c(c12)-c1cc(cc(C)c
1O)C
InChI:   InChI=1/C27H26N4O4/c1-4-35-21-12-18(7-8-20(21)32)25-22-23(19-11-15(2)10-16(3)26(19)33)29-30-24(22)27(34)31(25)14-17-6-5-9-28-13-17/h5-13,25,32-33H,4,14H2,1-3H3,(H,29,30)/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=150.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.529 g/mol  logS: -5.0973  SlogP: 5.00574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284687  Sterimol/B1: 2.77298  Sterimol/B2: 3.19564  Sterimol/B3: 7.45024
  Sterimol/B4: 9.66515  Sterimol/L: 15.7439 
 
 Surface and Volume Properties
  Accessible surface: 711.449  Positive charged surface: 471.808  Negative charged surface: 239.641  Volume: 446.125
  Hydrophobic surface: 493.708  Hydrophilic surface: 217.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.