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ASINEX-ZINC04373750

 MMsINC code: MMs00327915
Type: Neutral
Formula: C21H25N5O3
SMILES:   O=C(N1CCC(NC(=O)C(NC(=O)C)Cc2ccccc2)CC1)c1nccnc1
InChI:   InChI=1/C21H25N5O3/c1-15(27)24-18(13-16-5-3-2-4-6-16)20(28)25-17-7-11-26(12-8-17)21(29)19-14-22-9-10-23-19/h2-6,9-10,14,17-18H,7-8,11-13H2,1H3,(H,24,27)(H,25,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -1.79591  SlogP: 0.94477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111288  Sterimol/B1: 2.15114  Sterimol/B2: 4.11716  Sterimol/B3: 5.58179
  Sterimol/B4: 8.84149  Sterimol/L: 18.6239 
 
 Surface and Volume Properties
  Accessible surface: 674.914  Positive charged surface: 487.117  Negative charged surface: 187.798  Volume: 378.375
  Hydrophobic surface: 548.701  Hydrophilic surface: 126.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.