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AURORAFEINCHEMIE-ZINC04084308

 MMsINC code: MMs00467734
Type: Neutral
Formula: C24H23N3O2
SMILES:   O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(=O)NC1CCCC1)cccc3
InChI:   InChI=1/C24H23N3O2/c28-23(25-14-7-1-2-8-14)20-13-18-15-9-5-6-12-19(15)26-21(18)22-16-10-3-4-11-17(16)24(29)27(20)22/h3-6,9-12,14,20,22,26H,1-2,7-8,13H2,(H,25,28)/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.0705  SlogP: 3.79207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514736  Sterimol/B1: 2.48257  Sterimol/B2: 2.62449  Sterimol/B3: 4.22059
  Sterimol/B4: 11.2405  Sterimol/L: 16.5339 
 
 Surface and Volume Properties
  Accessible surface: 636.615  Positive charged surface: 405.271  Negative charged surface: 226.739  Volume: 372.375
  Hydrophobic surface: 570.06  Hydrophilic surface: 66.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.