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IBS-ZINC04828717

 MMsINC code: MMs01899338
Type: Neutral
Formula: C20H19N3
SMILES:   [nH]1c2C3=NNC(C3CCc2c2cc(ccc12)C)c1ccccc1
InChI:   InChI=1/C20H19N3/c1-12-7-10-17-16(11-12)14-8-9-15-18(13-5-3-2-4-6-13)22-23-20(15)19(14)21-17/h2-7,10-11,15,18,21-22H,8-9H2,1H3/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.393 g/mol  logS: -4.45745  SlogP: 4.18279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085012  Sterimol/B1: 2.16545  Sterimol/B2: 3.76191  Sterimol/B3: 4.49138
  Sterimol/B4: 6.31765  Sterimol/L: 15.8414 
 
 Surface and Volume Properties
  Accessible surface: 541.272  Positive charged surface: 341.021  Negative charged surface: 194.623  Volume: 303.625
  Hydrophobic surface: 452.728  Hydrophilic surface: 88.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.