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AURORAFEINCHEMIE-ZINC02108625

 MMsINC code: MMs00450287
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2c1ccccc1C)CCCO
InChI:   InChI=1/C24H25N3O3/c1-15-7-2-3-8-16(15)23-22-18(17-9-4-5-10-19(17)25-22)13-20-24(30)26(11-6-12-28)14-21(29)27(20)23/h2-5,7-10,20,23,25,28H,6,11-14H2,1H3/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.50818  SlogP: 2.63909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129286  Sterimol/B1: 2.93447  Sterimol/B2: 3.23665  Sterimol/B3: 6.20203
  Sterimol/B4: 9.25478  Sterimol/L: 17.8576 
 
 Surface and Volume Properties
  Accessible surface: 646.813  Positive charged surface: 416.837  Negative charged surface: 225.998  Volume: 385.625
  Hydrophobic surface: 519.291  Hydrophilic surface: 127.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.