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AURORAFEINCHEMIE-ZINC04084310

 MMsINC code: MMs00467735
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)=87.9648 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: 0.104394  Sterimol/B1: 2.58143  Sterimol/B2: 3.26317  Sterimol/B3: 4.28065
  Sterimol/B4: 10.5399  Sterimol/L: 15.7161 
 
 Surface and Volume Properties
  Accessible surface: 646.065  Positive charged surface: 394.659  Negative charged surface: 245.842  Volume: 371.625
  Hydrophobic surface: 566.984  Hydrophilic surface: 79.081
 
 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.