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IBS-ZINC02325039

 MMsINC code: MMs01832696
Type: Neutral
Formula: C25H29N5O
SMILES:   O=C(NCCc1ccccc1)c1c2nc3c(nc2n(CCCCCC)c1N)cccc3
InChI:   InChI=1/C25H29N5O/c1-2-3-4-10-17-30-23(26)21(25(31)27-16-15-18-11-6-5-7-12-18)22-24(30)29-20-14-9-8-13-19(20)28-22/h5-9,11-14H,2-4,10,15-17,26H2,1H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -6.62869  SlogP: 4.98587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593306  Sterimol/B1: 2.2539  Sterimol/B2: 2.30619  Sterimol/B3: 5.93448
  Sterimol/B4: 12.3863  Sterimol/L: 20.8203 
 
 Surface and Volume Properties
  Accessible surface: 775.939  Positive charged surface: 512.513  Negative charged surface: 263.426  Volume: 422.625
  Hydrophobic surface: 627.514  Hydrophilic surface: 148.425
 
 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.