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ANALYTICONDISCOVERY-ZINC05433884

 MMsINC code: MMs00037760
Type: Neutral
Formula: C22H28N4O4
SMILES:   O1C2C(OCC2NC(=O)c2ccc(OC)cc2)C(Nc2nc(ccn2)C(C)(C)C)C1
InChI:   InChI=1/C22H28N4O4/c1-22(2,3)17-9-10-23-21(26-17)25-16-12-30-18-15(11-29-19(16)18)24-20(27)13-5-7-14(28-4)8-6-13/h5-10,15-16,18-19H,11-12H2,1-4H3,(H,24,27)(H,23,25,26)/t15-,16-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -4.17845  SlogP: 2.1594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269495  Sterimol/B1: 2.26157  Sterimol/B2: 3.89173  Sterimol/B3: 5.10432
  Sterimol/B4: 5.92518  Sterimol/L: 21.4111 
 
 Surface and Volume Properties
  Accessible surface: 725.106  Positive charged surface: 538.907  Negative charged surface: 186.198  Volume: 398
  Hydrophobic surface: 559.673  Hydrophilic surface: 165.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.