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MAYBRIDGE-ZINC04344181

 MMsINC code: MMs02169653
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1c2c([nH]c1)cccc2)CO
InChI:   InChI=1/C24H27N3O4/c28-15-19(13-18-14-25-21-10-5-4-9-20(18)21)26-23(29)22-11-6-12-27(22)24(30)31-16-17-7-2-1-3-8-17/h1-5,7-10,14,19,22,25,28H,6,11-13,15-16H2,(H,26,29)/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.14352  SlogP: 3.25507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756812  Sterimol/B1: 3.35836  Sterimol/B2: 4.64517  Sterimol/B3: 5.02037
  Sterimol/B4: 6.27998  Sterimol/L: 18.588 
 
 Surface and Volume Properties
  Accessible surface: 709.938  Positive charged surface: 478.351  Negative charged surface: 229.044  Volume: 409.125
  Hydrophobic surface: 568.061  Hydrophilic surface: 141.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.