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IBS-ZINC05573465

 MMsINC code: MMs01956496
Type: Neutral
Formula: C24H29N3O2
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C24H29N3O2/c1-4-27(5-2)16-8-15-25-24(28)21-17-23(18-11-13-19(29-3)14-12-18)26-22-10-7-6-9-20(21)22/h6-7,9-14,17H,4-5,8,15-16H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -5.31919  SlogP: 4.3721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286164  Sterimol/B1: 2.22765  Sterimol/B2: 5.15894  Sterimol/B3: 7.30133
  Sterimol/B4: 8.98956  Sterimol/L: 17.4658 
 
 Surface and Volume Properties
  Accessible surface: 727.909  Positive charged surface: 496.619  Negative charged surface: 221.129  Volume: 403.75
  Hydrophobic surface: 617.557  Hydrophilic surface: 110.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01956497
IBS-ZINC05573465