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PUBCHEM-ZINC05834110

 MMsINC code: MMs03407025
Type: Neutral
Formula: C26H31N5
SMILES:   n1ccc(cc1NC1N=C(Nc2nccc(c2)C(C)(C)C)c2c1cccc2)C(C)(C)C
InChI:   InChI=1/C26H31N5/c1-25(2,3)17-11-13-27-21(15-17)29-23-19-9-7-8-10-20(19)24(31-23)30-22-16-18(12-14-28-22)26(4,5)6/h7-16,23H,1-6H3,(H,27,29)(H,28,30,31)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.569 g/mol  logS: -7.18897  SlogP: 6.1501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759887  Sterimol/B1: 2.19322  Sterimol/B2: 3.80706  Sterimol/B3: 5.60601
  Sterimol/B4: 10.948  Sterimol/L: 17.8311 
 
 Surface and Volume Properties
  Accessible surface: 753.607  Positive charged surface: 520.001  Negative charged surface: 233.607  Volume: 428.875
  Hydrophobic surface: 568.062  Hydrophilic surface: 185.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.