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IFLAB-ZINC00702964

 MMsINC code: MMs01980019
Type: Tautomer
Formula: C29H29N3O4
SMILES:   o1c2c(cc1/C(/O)=C\1/C(N(CCCn3ccnc3)C(=O)C/1=O)c1ccc(cc1)C(C)
(C)C)cccc2
InChI:   InChI=1/C29H29N3O4/c1-29(2,3)21-11-9-19(10-12-21)25-24(26(33)23-17-20-7-4-5-8-22(20)36-23)27(34)28(35)32(25)15-6-14-31-16-13-30-18-31/h4-5,7-13,16-18,25,33H,6,14-15H2,1-3H3/b26-24-/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=109.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.568 g/mol  logS: -7.97477  SlogP: 5.8007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189284  Sterimol/B1: 2.69825  Sterimol/B2: 3.33828  Sterimol/B3: 5.83838
  Sterimol/B4: 10.2516  Sterimol/L: 16.889 
 
 Surface and Volume Properties
  Accessible surface: 715.454  Positive charged surface: 467.064  Negative charged surface: 245.408  Volume: 468.25
  Hydrophobic surface: 511.161  Hydrophilic surface: 204.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01980017
IFLAB-ZINC00702964