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IFLAB-ZINC04107394

 MMsINC code: MMs02016729
Type: Neutral
Formula: C21H21N3O2
SMILES:   o1c(nnc1NC(=O)CCc1ccccc1)-c1cc2CCCCc2cc1
InChI:   InChI=1/C21H21N3O2/c25-19(13-10-15-6-2-1-3-7-15)22-21-24-23-20(26-21)18-12-11-16-8-4-5-9-17(16)14-18/h1-3,6-7,11-12,14H,4-5,8-10,13H2,(H,22,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -7.74327  SlogP: 4.18661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196799  Sterimol/B1: 3.61364  Sterimol/B2: 3.6532  Sterimol/B3: 3.8883
  Sterimol/B4: 4.38841  Sterimol/L: 22.4012 
 
 Surface and Volume Properties
  Accessible surface: 646.757  Positive charged surface: 406.114  Negative charged surface: 240.643  Volume: 343.125
  Hydrophobic surface: 522.509  Hydrophilic surface: 124.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.