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IFLAB-ZINC00702964

 MMsINC code: MMs01980018
Type: Tautomer
Formula: C29H29N3O4
SMILES:   o1c2c(cc1C(=O)C1C(N(CCCn3ccnc3)C(=O)C1=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/h4-5,7-13,16-18,24-25H,6,14-15H2,1-3H3/t24-,25-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.568 g/mol  logS: -7.87311  SlogP: 5.3305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130042  Sterimol/B1: 2.85  Sterimol/B2: 3.94666  Sterimol/B3: 3.97808
  Sterimol/B4: 10.1693  Sterimol/L: 17.3203 
 
 Surface and Volume Properties
  Accessible surface: 707.295  Positive charged surface: 457.731  Negative charged surface: 246.782  Volume: 464.25
  Hydrophobic surface: 521.385  Hydrophilic surface: 185.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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