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IFLAB-ZINC05300069

 MMsINC code: MMs02090594
Type: Neutral
Formula: C21H27N3O4
SMILES:   O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)NCCCN(C)C)CC
InChI:   InChI=1/C21H27N3O4/c1-5-28-21(27)16-14(2)23-18(17(16)15-10-7-6-8-11-15)19(25)20(26)22-12-9-13-24(3)4/h6-8,10-11,23H,5,9,12-13H2,1-4H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -4.00687  SlogP: 2.41742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361869  Sterimol/B1: 2.13357  Sterimol/B2: 4.88826  Sterimol/B3: 5.08513
  Sterimol/B4: 7.53456  Sterimol/L: 21.2231 
 
 Surface and Volume Properties
  Accessible surface: 714.98  Positive charged surface: 519.217  Negative charged surface: 195.763  Volume: 385.875
  Hydrophobic surface: 570.077  Hydrophilic surface: 144.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02090595
IFLAB-ZINC05300069