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IBS-ZINC02110642

 MMsINC code: MMs01787431
Type: Neutral
Formula: C20H24N4O4
SMILES:   O=C1N(C(C(=O)NCCOC)C)C(=O)N2CCc3c([nH]c4c3cccc4)C12C
InChI:   InChI=1/C20H24N4O4/c1-12(17(25)21-9-11-28-3)24-18(26)20(2)16-14(8-10-23(20)19(24)27)13-6-4-5-7-15(13)22-16/h4-7,12,22H,8-11H2,1-3H3,(H,21,25)/t12-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.436 g/mol  logS: -3.29272  SlogP: 1.66597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103961  Sterimol/B1: 2.94054  Sterimol/B2: 3.84235  Sterimol/B3: 5.08599
  Sterimol/B4: 7.09466  Sterimol/L: 18.1319 
 
 Surface and Volume Properties
  Accessible surface: 646.93  Positive charged surface: 452.602  Negative charged surface: 188.833  Volume: 361.375
  Hydrophobic surface: 510.955  Hydrophilic surface: 135.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.