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IFLAB-ZINC04162890

 MMsINC code: MMs02023233
Type: Neutral
Formula: C21H25N3O3
SMILES:   O(C(=O)c1n(C)c(C)c(C(=O)NCCc2c3c([nH]c2)cccc3)c1C)CC
InChI:   InChI=1/C21H25N3O3/c1-5-27-21(26)19-13(2)18(14(3)24(19)4)20(25)22-11-10-15-12-23-17-9-7-6-8-16(15)17/h6-9,12,23H,5,10-11H2,1-4H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -3.32323  SlogP: 3.63161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227816  Sterimol/B1: 2.39764  Sterimol/B2: 4.63889  Sterimol/B3: 4.66333
  Sterimol/B4: 4.76569  Sterimol/L: 21.0845 
 
 Surface and Volume Properties
  Accessible surface: 679.871  Positive charged surface: 446.844  Negative charged surface: 228.749  Volume: 366.75
  Hydrophobic surface: 531.814  Hydrophilic surface: 148.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.