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IBS-ZINC01323181

 MMsINC code: MMs01767381
Type: Neutral
Formula: C21H21N3O3
SMILES:   O=C1N(C(C(=O)N2CCCCC2c2cccnc2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C21H21N3O3/c1-14(24-20(26)16-8-2-3-9-17(16)21(24)27)19(25)23-12-5-4-10-18(23)15-7-6-11-22-13-15/h2-3,6-9,11,13-14,18H,4-5,10,12H2,1H3/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -3.59243  SlogP: 2.9154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140212  Sterimol/B1: 2.11096  Sterimol/B2: 2.77526  Sterimol/B3: 5.69194
  Sterimol/B4: 8.36291  Sterimol/L: 15.0072 
 
 Surface and Volume Properties
  Accessible surface: 591.597  Positive charged surface: 387.443  Negative charged surface: 204.154  Volume: 344.75
  Hydrophobic surface: 496.549  Hydrophilic surface: 95.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.