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AURORAFEINCHEMIE-ZINC02100906

 MMsINC code: MMs00449893
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2c1cc(ccc1)C)CCCO
InChI:   InChI=1/C24H25N3O3/c1-15-6-4-7-16(12-15)23-22-18(17-8-2-3-9-19(17)25-22)13-20-24(30)26(10-5-11-28)14-21(29)27(20)23/h2-4,6-9,12,20,23,25,28H,5,10-11,13-14H2,1H3/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.613 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: 0.0773656  Sterimol/B1: 2.31673  Sterimol/B2: 2.56343  Sterimol/B3: 5.29774
  Sterimol/B4: 12.4059  Sterimol/L: 17.4946 
 
 Surface and Volume Properties
  Accessible surface: 664.712  Positive charged surface: 451.557  Negative charged surface: 207.879  Volume: 385.125
  Hydrophobic surface: 548.48  Hydrophilic surface: 116.232
 
 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.