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ANALYTICONDISCOVERY-ZINC08299680

 MMsINC code: MMs00041073
Type: Neutral
Formula: C22H29N5O4
SMILES:   O1C2C(OCC2NC(=O)Nc2ccc(OC)cc2)C(Nc2nc(ccn2)C(C)(C)C)C1
InChI:   InChI=1/C22H29N5O4/c1-22(2,3)17-9-10-23-20(27-17)25-15-11-30-19-16(12-31-18(15)19)26-21(28)24-13-5-7-14(29-4)8-6-13/h5-10,15-16,18-19H,11-12H2,1-4H3,(H,23,25,27)(H2,24,26,28)/t15-,16-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.505 g/mol  logS: -4.07563  SlogP: 2.5511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213987  Sterimol/B1: 2.37106  Sterimol/B2: 3.21718  Sterimol/B3: 4.8404
  Sterimol/B4: 6.00964  Sterimol/L: 24.8144 
 
 Surface and Volume Properties
  Accessible surface: 747.994  Positive charged surface: 573.476  Negative charged surface: 174.519  Volume: 409.25
  Hydrophobic surface: 560.871  Hydrophilic surface: 187.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.