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ANALYTICONDISCOVERY-ZINC05415537

 MMsINC code: MMs00037299
Type: Neutral
Formula: C21H22N4O5
SMILES:   O1C2C(OCC2NC(=O)C2CC2)C(Nc2nc(ccn2)-c2cc3OCOc3cc2)C1
InChI:   InChI=1/C21H22N4O5/c26-20(11-1-2-11)23-14-8-27-19-15(9-28-18(14)19)25-21-22-6-5-13(24-21)12-3-4-16-17(7-12)30-10-29-16/h3-7,11,14-15,18-19H,1-2,8-10H2,(H,23,26)(H,22,24,25)/t14-,15-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.43 g/mol  logS: -4.10061  SlogP: 1.3452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228737  Sterimol/B1: 3.39526  Sterimol/B2: 3.76315  Sterimol/B3: 4.87469
  Sterimol/B4: 6.61553  Sterimol/L: 21.3697 
 
 Surface and Volume Properties
  Accessible surface: 695.368  Positive charged surface: 497.675  Negative charged surface: 192.158  Volume: 372.875
  Hydrophobic surface: 484.587  Hydrophilic surface: 210.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.