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IBS-ZINC02251748

 MMsINC code: MMs01815492
Type: Neutral
Formula: C21H23N5O2
SMILES:   O1CCCC1CN1C=Nc2n(c3nc4c(nc3c2C1=O)cccc4)CCCC
InChI:   InChI=1/C21H23N5O2/c1-2-3-10-26-19-17(18-20(26)24-16-9-5-4-8-15(16)23-18)21(27)25(13-22-19)12-14-7-6-11-28-14/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.448 g/mol  logS: -5.19375  SlogP: 3.9456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830811  Sterimol/B1: 2.33208  Sterimol/B2: 2.59686  Sterimol/B3: 5.03371
  Sterimol/B4: 12.0653  Sterimol/L: 15.8784 
 
 Surface and Volume Properties
  Accessible surface: 658.135  Positive charged surface: 478.898  Negative charged surface: 179.236  Volume: 363.5
  Hydrophobic surface: 537.973  Hydrophilic surface: 120.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.