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IBS-ZINC02419021

 MMsINC code: MMs01857780
Type: Neutral
Formula: C22H25N5O2
SMILES:   O1CCCC1Cn1c2N=CN(CCC(C)C)C(=O)c2c2nc3c(nc12)cccc3
InChI:   InChI=1/C22H25N5O2/c1-14(2)9-10-26-13-23-20-18(22(26)28)19-21(27(20)12-15-6-5-11-29-15)25-17-8-4-3-7-16(17)24-19/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.475 g/mol  logS: -5.70897  SlogP: 4.1916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476289  Sterimol/B1: 3.12343  Sterimol/B2: 3.90286  Sterimol/B3: 6.17531
  Sterimol/B4: 8.55002  Sterimol/L: 16.8208 
 
 Surface and Volume Properties
  Accessible surface: 682.577  Positive charged surface: 489.507  Negative charged surface: 193.07  Volume: 379.125
  Hydrophobic surface: 541.18  Hydrophilic surface: 141.397
 
 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.