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IFLAB-ZINC04249508

 MMsINC code: MMs02030002
Type: Neutral
Formula: C22H29N5O2
SMILES:   O=C1N(CCCCC)C(=O)N(c2nc3n(c12)CC(CN3c1ccccc1C)C)C
InChI:   InChI=1/C22H29N5O2/c1-5-6-9-12-25-20(28)18-19(24(4)22(25)29)23-21-26(13-15(2)14-27(18)21)17-11-8-7-10-16(17)3/h7-8,10-11,15H,5-6,9,12-14H2,1-4H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -5.31361  SlogP: 4.44792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746341  Sterimol/B1: 4.08832  Sterimol/B2: 4.68725  Sterimol/B3: 5.90511
  Sterimol/B4: 6.1427  Sterimol/L: 18.8622 
 
 Surface and Volume Properties
  Accessible surface: 689.948  Positive charged surface: 500.899  Negative charged surface: 189.05  Volume: 395
  Hydrophobic surface: 566.226  Hydrophilic surface: 123.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.