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IFLAB-ZINC05256234

 MMsINC code: MMs02085911
Type: Neutral
Formula: C21H27N3O4
SMILES:   O(CC)c1ccc(cc1)C1N(CCn2c1ccc2)C(=O)NCCC(OCC)=O
InChI:   InChI=1/C21H27N3O4/c1-3-27-17-9-7-16(8-10-17)20-18-6-5-13-23(18)14-15-24(20)21(26)22-12-11-19(25)28-4-2/h5-10,13,20H,3-4,11-12,14-15H2,1-2H3,(H,22,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -2.66802  SlogP: 3.3165  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0975426  Sterimol/B1: 2.42646  Sterimol/B2: 3.92245  Sterimol/B3: 5.07819
  Sterimol/B4: 12.3409  Sterimol/L: 17.844 
 
 Surface and Volume Properties
  Accessible surface: 706.629  Positive charged surface: 485.057  Negative charged surface: 221.573  Volume: 378.875
  Hydrophobic surface: 550.243  Hydrophilic surface: 156.386
 
 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.