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AURORAFEINCHEMIE-ZINC02129493

 MMsINC code: MMs00451117
Type: Neutral
Formula: C22H25N5O2
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2(C)C)CCCn1ccnc1
InChI:   InChI=1/C22H25N5O2/c1-22(2)20-16(15-6-3-4-7-17(15)24-20)12-18-21(29)26(13-19(28)27(18)22)10-5-9-25-11-8-23-14-25/h3-4,6-8,11,14,18,24H,5,9-10,12-13H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.475 g/mol  logS: -3.41589  SlogP: 2.86317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688098  Sterimol/B1: 2.56943  Sterimol/B2: 3.04364  Sterimol/B3: 5.902
  Sterimol/B4: 7.40725  Sterimol/L: 19.2505 
 
 Surface and Volume Properties
  Accessible surface: 647.595  Positive charged surface: 446.638  Negative charged surface: 195.293  Volume: 373.125
  Hydrophobic surface: 515.404  Hydrophilic surface: 132.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.