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ASINEX-ZINC00883881

 MMsINC code: MMs00207202
Type: Neutral
Formula: C21H25N3O3
SMILES:   O1CCCC1CNc1n2c(nc1-c1cccc(OC)c1OC)C(=CC=C2)C
InChI:   InChI=1/C21H25N3O3/c1-14-7-5-11-24-20(14)23-18(21(24)22-13-15-8-6-12-27-15)16-9-4-10-17(25-2)19(16)26-3/h4-5,7,9-11,15,22H,6,8,12-13H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -3.93135  SlogP: 4.0458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433673  Sterimol/B1: 2.53548  Sterimol/B2: 2.82679  Sterimol/B3: 3.56481
  Sterimol/B4: 10.3965  Sterimol/L: 16.5966 
 
 Surface and Volume Properties
  Accessible surface: 640.6  Positive charged surface: 470.206  Negative charged surface: 170.394  Volume: 360.25
  Hydrophobic surface: 607.109  Hydrophilic surface: 33.491
 
 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.