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ASINEX-ZINC00838221

 MMsINC code: MMs00187306
Type: Neutral
Formula: C19H23N5O3
SMILES:   O1CCCC1CNc1nc2N(C)C(=O)N(Cc3ccccc3)C(=O)c2n1C
InChI:   InChI=1/C19H23N5O3/c1-22-15-16(21-18(22)20-11-14-9-6-10-27-14)23(2)19(26)24(17(15)25)12-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.425 g/mol  logS: -3.54945  SlogP: 2.8488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729179  Sterimol/B1: 2.15783  Sterimol/B2: 2.28077  Sterimol/B3: 5.93062
  Sterimol/B4: 7.97382  Sterimol/L: 18.1469 
 
 Surface and Volume Properties
  Accessible surface: 638.512  Positive charged surface: 492.027  Negative charged surface: 146.485  Volume: 351.5
  Hydrophobic surface: 533.555  Hydrophilic surface: 104.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.