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IBS-ZINC02449710

 MMsINC code: MMs01868057
Type: Neutral
Formula: C19H23N5O
SMILES:   O1CCN(CC1)CCNC=1n2ncc(c2N=C(C=1)C)-c1ccccc1
InChI:   InChI=1/C19H23N5O/c1-15-13-18(20-7-8-23-9-11-25-12-10-23)24-19(22-15)17(14-21-24)16-5-3-2-4-6-16/h2-6,13-14,20H,7-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.427 g/mol  logS: -3.64805  SlogP: 2.3763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027117  Sterimol/B1: 1.969  Sterimol/B2: 2.56318  Sterimol/B3: 4.08806
  Sterimol/B4: 7.98729  Sterimol/L: 19.7377 
 
 Surface and Volume Properties
  Accessible surface: 630.412  Positive charged surface: 464.246  Negative charged surface: 166.166  Volume: 336.75
  Hydrophobic surface: 570.292  Hydrophilic surface: 60.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01868058
IBS-ZINC02449710