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IBS-ZINC04664302

 MMsINC code: MMs01888112
Type: Neutral
Formula: C21H21N3O2
SMILES:   O=C1N(C(=O)C2C1(N1N(CCC1)C2c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C21H21N3O2/c1-21-17(19(25)24(20(21)26)16-11-6-3-7-12-16)18(15-9-4-2-5-10-15)22-13-8-14-23(21)22/h2-7,9-12,17-18H,8,13-14H2,1H3/t17-,18+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -3.80199  SlogP: 2.7078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988295  Sterimol/B1: 1.969  Sterimol/B2: 4.07907  Sterimol/B3: 5.50739
  Sterimol/B4: 6.27603  Sterimol/L: 15.6463 
 
 Surface and Volume Properties
  Accessible surface: 557.389  Positive charged surface: 329.405  Negative charged surface: 227.984  Volume: 327.625
  Hydrophobic surface: 489.451  Hydrophilic surface: 67.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.