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IBS-ZINC02296285

 MMsINC code: MMs01826401
Type: Neutral
Formula: C25H27N5O
SMILES:   O=C(NCCc1ccccc1)c1c2nc3c(nc2n(c1N)C1CCCCC1)cccc3
InChI:   InChI=1/C25H27N5O/c26-23-21(25(31)27-16-15-17-9-3-1-4-10-17)22-24(30(23)18-11-5-2-6-12-18)29-20-14-8-7-13-19(20)28-22/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16,26H2,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -6.02519  SlogP: 4.73987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420842  Sterimol/B1: 3.82469  Sterimol/B2: 3.92887  Sterimol/B3: 5.09715
  Sterimol/B4: 9.26395  Sterimol/L: 18.4864 
 
 Surface and Volume Properties
  Accessible surface: 730.911  Positive charged surface: 469.984  Negative charged surface: 260.927  Volume: 411
  Hydrophobic surface: 613.534  Hydrophilic surface: 117.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.