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OTAVA-ZINC06143829

 MMsINC code: MMs02606785
Type: Neutral
Formula: C26H25N5O4
SMILES:   O(C)c1cc2c(-n3c(NC2=O)c(c2nc4c(nc23)cccc4)C(=O)NC2CCCCC2)cc1
OC
InChI:   InChI=1/C26H25N5O4/c1-34-19-12-15-18(13-20(19)35-2)31-23(30-25(15)32)21(26(33)27-14-8-4-3-5-9-14)22-24(31)29-17-11-7-6-10-16(17)28-22/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,27,33)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.517 g/mol  logS: -6.72405  SlogP: 4.2191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274352  Sterimol/B1: 1.969  Sterimol/B2: 3.32878  Sterimol/B3: 3.91061
  Sterimol/B4: 12.746  Sterimol/L: 18.4772 
 
 Surface and Volume Properties
  Accessible surface: 748.689  Positive charged surface: 516.51  Negative charged surface: 232.179  Volume: 432.375
  Hydrophobic surface: 596.96  Hydrophilic surface: 151.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.