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ASINEX-ZINC00838124

 MMsINC code: MMs00187273
Type: Neutral
Formula: C19H23N5O3
SMILES:   O1CCCC1CNc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1ccccc1
InChI:   InChI=1/C19H23N5O3/c1-22-16-15(17(25)23(2)19(22)26)24(12-13-7-4-3-5-8-13)18(21-16)20-11-14-9-6-10-27-14/h3-5,7-8,14H,6,9-12H2,1-2H3,(H,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.425 g/mol  logS: -3.54945  SlogP: 2.4305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885314  Sterimol/B1: 2.31859  Sterimol/B2: 2.55804  Sterimol/B3: 5.04508
  Sterimol/B4: 10.7941  Sterimol/L: 16.2249 
 
 Surface and Volume Properties
  Accessible surface: 631.631  Positive charged surface: 478.557  Negative charged surface: 153.075  Volume: 351.125
  Hydrophobic surface: 524.92  Hydrophilic surface: 106.711
 
 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.