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CHEMDIV-ZINC05043633

 MMsINC code: MMs00982829
Type: Neutral
Formula: C24H35N3O3
SMILES:   o1c(nc(CN2CCC(CC2)C(=O)NCCCOCC)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C24H35N3O3/c1-4-19-7-9-21(10-8-19)24-26-22(18(3)30-24)17-27-14-11-20(12-15-27)23(28)25-13-6-16-29-5-2/h7-10,20H,4-6,11-17H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.562 g/mol  logS: -5.36502  SlogP: 4.23359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414285  Sterimol/B1: 2.4411  Sterimol/B2: 3.81275  Sterimol/B3: 3.86277
  Sterimol/B4: 11.9371  Sterimol/L: 21.0663 
 
 Surface and Volume Properties
  Accessible surface: 809.463  Positive charged surface: 599.499  Negative charged surface: 209.964  Volume: 433
  Hydrophobic surface: 689.219  Hydrophilic surface: 120.244
 
 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


MMs00982830
CHEMDIV-ZINC05043633