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IFLAB-ZINC05153624

 MMsINC code: MMs02075317
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(C)c1ccc(cc1)CC(=O)Nc1cc2c3N(CCCc3c1)C(=O)C2C
InChI:   InChI=1/C21H22N2O3/c1-13-18-12-16(11-15-4-3-9-23(20(15)18)21(13)25)22-19(24)10-14-5-7-17(26-2)8-6-14/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,22,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -4.3341  SlogP: 3.27264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744952  Sterimol/B1: 2.49613  Sterimol/B2: 2.8481  Sterimol/B3: 5.17014
  Sterimol/B4: 7.53352  Sterimol/L: 17.9988 
 
 Surface and Volume Properties
  Accessible surface: 618.74  Positive charged surface: 444.586  Negative charged surface: 174.153  Volume: 339.875
  Hydrophobic surface: 509.954  Hydrophilic surface: 108.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.