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COMGENEX-ZINC06688869

 MMsINC code: MMs01183910
Type: Neutral
Formula: C24H34N4O3
SMILES:   O(C(C)(C)C)C(=O)N(C(=O)C1CCc2c(C1)cccc2)CCCNCc1nccn1C
InChI:   InChI=1/C24H34N4O3/c1-24(2,3)31-23(30)28(14-7-12-25-17-21-26-13-15-27(21)4)22(29)20-11-10-18-8-5-6-9-19(18)16-20/h5-6,8-9,13,15,20,25H,7,10-12,14,16-17H2,1-4H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=73.7605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.561 g/mol  logS: -3.45448  SlogP: 4.09414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966982  Sterimol/B1: 2.5466  Sterimol/B2: 2.84869  Sterimol/B3: 4.65835
  Sterimol/B4: 12.3241  Sterimol/L: 16.8554 
 
 Surface and Volume Properties
  Accessible surface: 764.206  Positive charged surface: 550.085  Negative charged surface: 214.122  Volume: 435.625
  Hydrophobic surface: 620.821  Hydrophilic surface: 143.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01183912
COMGENEX-ZINC06688869


MMs01183911
COMGENEX-ZINC06688869