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IBS-ZINC02135091

 MMsINC code: MMs01793762
Type: Neutral
Formula: C20H27N3O4
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C1NCCC1)Cc1ccccc1
InChI:   InChI=1/C20H27N3O4/c24-18(22-17(20(26)27)13-14-5-2-1-3-6-14)15-8-11-23(12-9-15)19(25)16-7-4-10-21-16/h1-3,5-6,15-17,21H,4,7-13H2,(H,22,24)(H,26,27)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -2.28308  SlogP: 0.78907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726391  Sterimol/B1: 2.376  Sterimol/B2: 3.20153  Sterimol/B3: 3.79014
  Sterimol/B4: 9.12073  Sterimol/L: 16.4912 
 
 Surface and Volume Properties
  Accessible surface: 629.512  Positive charged surface: 433.7  Negative charged surface: 195.812  Volume: 360.5
  Hydrophobic surface: 460.708  Hydrophilic surface: 168.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.