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CHEMDIV-ZINC04101994

 MMsINC code: MMs00926465
Type: Neutral
Formula: C20H23N5O3
SMILES:   O(C)c1ccc(-n2ncc3c2ncnc3N2CC(CCC2)C(OCC)=O)cc1
InChI:   InChI=1/C20H23N5O3/c1-3-28-20(26)14-5-4-10-24(12-14)18-17-11-23-25(19(17)22-13-21-18)15-6-8-16(27-2)9-7-15/h6-9,11,13-14H,3-5,10,12H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.436 g/mol  logS: -4.38612  SlogP: 2.6036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219463  Sterimol/B1: 2.72532  Sterimol/B2: 3.75069  Sterimol/B3: 3.94311
  Sterimol/B4: 5.13204  Sterimol/L: 22.5963 
 
 Surface and Volume Properties
  Accessible surface: 661.802  Positive charged surface: 493.675  Negative charged surface: 164.296  Volume: 360.875
  Hydrophobic surface: 524.192  Hydrophilic surface: 137.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.