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ANALYTICONDISCOVERY-ZINC08297046

 MMsINC code: MMs00039689
Type: Neutral
Formula: C26H26N4O3
SMILES:   O=C1Nc2c(cc(cc2)-c2cccc(C)c2C)C(=O)N2C1CC(NC(=O)c1n(ccc1)C)C
2
InChI:   InChI=1/C26H26N4O3/c1-15-6-4-7-19(16(15)2)17-9-10-21-20(12-17)26(33)30-14-18(13-23(30)25(32)28-21)27-24(31)22-8-5-11-29(22)3/h4-12,18,23H,13-14H2,1-3H3,(H,27,31)(H,28,32)/t18-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.519 g/mol  logS: -5.9314  SlogP: 3.63334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027095  Sterimol/B1: 2.46419  Sterimol/B2: 4.11167  Sterimol/B3: 4.61986
  Sterimol/B4: 6.58522  Sterimol/L: 21.9847 
 
 Surface and Volume Properties
  Accessible surface: 728.852  Positive charged surface: 457.46  Negative charged surface: 269.578  Volume: 424
  Hydrophobic surface: 574.842  Hydrophilic surface: 154.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.