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AURORAFEINCHEMIE-ZINC04086218

 MMsINC code: MMs00468201
Type: Neutral
Formula: C24H23N3O3
SMILES:   O1CCCC1CNC(=O)C1N2C(c3c(cccc3)C2=O)c2[nH]c3c(c2C1)cccc3
InChI:   InChI=1/C24H23N3O3/c28-23(25-13-14-6-5-11-30-14)20-12-18-15-7-3-4-10-19(15)26-21(18)22-16-8-1-2-9-17(16)24(29)27(20)22/h1-4,7-10,14,20,22,26H,5-6,11-13H2,(H,25,28)/t14-,20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.8096  SlogP: 3.02847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936714  Sterimol/B1: 2.84928  Sterimol/B2: 3.25112  Sterimol/B3: 4.4498
  Sterimol/B4: 9.78705  Sterimol/L: 17.6751 
 
 Surface and Volume Properties
  Accessible surface: 670.081  Positive charged surface: 426.304  Negative charged surface: 238.212  Volume: 378.375
  Hydrophobic surface: 573.546  Hydrophilic surface: 96.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.