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ASINEX-ZINC04902106

 MMsINC code: MMs00399307
Type: Neutral
Formula: C24H27N3O3
SMILES:   O(C)c1ccc(cc1)CCNC(=O)C1CCCCC1C=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C24H27N3O3/c1-30-17-12-10-16(11-13-17)14-15-25-23(28)19-7-3-2-6-18(19)22-26-21-9-5-4-8-20(21)24(29)27-22/h4-5,8-13,18-19H,2-3,6-7,14-15H2,1H3,(H,25,28)(H,26,27,29)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.33955  SlogP: 3.63387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725428  Sterimol/B1: 2.3514  Sterimol/B2: 5.44264  Sterimol/B3: 6.87565
  Sterimol/B4: 7.02721  Sterimol/L: 18.2881 
 
 Surface and Volume Properties
  Accessible surface: 686.882  Positive charged surface: 465.473  Negative charged surface: 221.408  Volume: 393.375
  Hydrophobic surface: 591.176  Hydrophilic surface: 95.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.