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IBS-ZINC05574283

MMsINC code: MMs01956558

Type: Neutral
Formula: C25H26N4
SMILES:   n12nc(C)c(c1N=C(C)C(Cc1ccccc1)=C2N1CCCC1)-c1ccccc1
InChI:   InChI=1/C25H26N4/c1-18-22(17-20-11-5-3-6-12-20)25(28-15-9-10-16-28)29-24(26-18)23(19(2)27-29)21-13-7-4-8-14-21/h3-8,11-14H,9-10,15-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=148.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.511 g/mol  logS: -6.29436  SlogP: 5.47159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144254  Sterimol/B1: 2.46592  Sterimol/B2: 3.12111  Sterimol/B3: 5.88797
  Sterimol/B4: 8.77978  Sterimol/L: 15.4625 
 
 Surface and Volume Properties
  Accessible surface: 658.968  Positive charged surface: 421.901  Negative charged surface: 237.067  Volume: 395.5
  Hydrophobic surface: 626.863  Hydrophilic surface: 32.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.