NCID-ZINC04774386

MMsINC code: MMs02403779

• Type: Neutral
• Formula: C₂₁H₃₁Cl₂N₃O₄
• SMILES: ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C21H31Cl2N3O4/c1-14(2)12-19(21(29)30)25-20(28)18(24-15(3)27)13-16-4-6-17(7-5-16)26(10-8-22)11-9-23/h4-7,14,18-19H,8-13H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=119.916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.402 g/mol
• logS: -4.78564
• SlogP: 2.63327
• Reactive groups: 1

Topological Properties

• Globularity: 0.0836973
• Sterimol/B1: 3.43121
• Sterimol/B2: 3.7819
• Sterimol/B3: 5.52604
• Sterimol/B4: 9.25624
• Sterimol/L: 18.7488

Surface and Volume Properties

• Accessible surface: 762.222
• Positive charged surface: 438.58
• Negative charged surface: 323.643
• Volume: 433.375
• Hydrophobic surface: 428.974
• Hydrophilic surface: 333.248

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0