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IBS-ZINC02252644

 MMsINC code: MMs01815651
Type: Neutral
Formula: C22H23N5O2
SMILES:   O1CCCC1Cn1c2N=CN(C3CCCC3)C(=O)c2c2nc3c(nc12)cccc3
InChI:   InChI=1/C22H23N5O2/c28-22-18-19-21(25-17-10-4-3-9-16(17)24-19)26(12-15-8-5-11-29-15)20(18)23-13-27(22)14-6-1-2-7-14/h3-4,9-10,13-15H,1-2,5-8,11-12H2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.459 g/mol  logS: -5.10547  SlogP: 4.0881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622707  Sterimol/B1: 2.4581  Sterimol/B2: 3.46933  Sterimol/B3: 3.68879
  Sterimol/B4: 11.3594  Sterimol/L: 16.4886 
 
 Surface and Volume Properties
  Accessible surface: 650.965  Positive charged surface: 459.804  Negative charged surface: 191.162  Volume: 368
  Hydrophobic surface: 557.805  Hydrophilic surface: 93.16
 
 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.