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ASINEX-ZINC04561079

 MMsINC code: MMs00352531
Type: Tautomer
Formula: C20H29N5O3
SMILES:   O=C(NC1CCCCC1)C(=O)NN\C(=C\C(=O)Nc1ccc(N(C)C)cc1)\C
InChI:   InChI=1/C20H29N5O3/c1-14(13-18(26)21-16-9-11-17(12-10-16)25(2)3)23-24-20(28)19(27)22-15-7-5-4-6-8-15/h9-13,15,23H,4-8H2,1-3H3,(H,21,26)(H,22,27)(H,24,28)/b14-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -3.60668  SlogP: 1.6646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216746  Sterimol/B1: 2.32561  Sterimol/B2: 2.51622  Sterimol/B3: 4.30757
  Sterimol/B4: 8.16805  Sterimol/L: 22.4284 
 
 Surface and Volume Properties
  Accessible surface: 719.419  Positive charged surface: 518.899  Negative charged surface: 200.521  Volume: 381.25
  Hydrophobic surface: 571.28  Hydrophilic surface: 148.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00352530
ASINEX-ZINC04561079