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IBS-ZINC02420022

 MMsINC code: MMs01858146
Type: Neutral
Formula: C25H29N5O
SMILES:   O=C(NCCCc1ccccc1)c1c2nc3c(nc2n(CCCCC)c1N)cccc3
InChI:   InChI=1/C25H29N5O/c1-2-3-9-17-30-23(26)21(22-24(30)29-20-15-8-7-14-19(20)28-22)25(31)27-16-10-13-18-11-5-4-6-12-18/h4-8,11-12,14-15H,2-3,9-10,13,16-17,26H2,1H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -6.31524  SlogP: 4.98587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096845  Sterimol/B1: 2.14555  Sterimol/B2: 2.98508  Sterimol/B3: 6.31354
  Sterimol/B4: 12.7518  Sterimol/L: 18.8463 
 
 Surface and Volume Properties
  Accessible surface: 779.504  Positive charged surface: 512.716  Negative charged surface: 266.788  Volume: 424.625
  Hydrophobic surface: 630.974  Hydrophilic surface: 148.53
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.