IBS-ZINC04088877

MMsINC code: MMs01879936

• Type: Neutral
• Formula: C₁₉H₃₅N₃O₄
• SMILES: OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(C)C)CC(C)C
• InChI: InChI=1/C19H35N3O4/c1-11(2)9-15(19(25)26)22-17(23)14-7-5-13(6-8-14)10-21-18(24)16(20)12(3)4/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t13-,14-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=65.0955 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.506 g/mol
• logS: -2.70178
• SlogP: 1.5078
• Reactive groups: 0

Topological Properties

• Globularity: 0.0637334
• Sterimol/B1: 2.19615
• Sterimol/B2: 4.38871
• Sterimol/B3: 4.96542
• Sterimol/B4: 6.22427
• Sterimol/L: 19.0992

Surface and Volume Properties

• Accessible surface: 686.582
• Positive charged surface: 490.398
• Negative charged surface: 196.184
• Volume: 375.625
• Hydrophobic surface: 421.875
• Hydrophilic surface: 264.707

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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