ENAMINE-ZINC06602854

MMsINC code: MMs01684072

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C1C2CC3CC1CC(C2)C3)C)CCC(=O)N
• InChI: InChI=1/C19H29N3O5/c1-9(17(24)22-14(19(26)27)2-3-15(20)23)21-18(25)16-12-5-10-4-11(7-12)8-13(16)6-10/h9-14,16H,2-8H2,1H3,(H2,20,23)(H,21,25)(H,22,24)(H,26,27)/t9-,10-,11+,12-,13+,14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=65.476 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.457 g/mol
• logS: -4.3323
• SlogP: 0.3983
• Reactive groups: 0

Topological Properties

• Globularity: 0.0676319
• Sterimol/B1: 2.06058
• Sterimol/B2: 4.78463
• Sterimol/B3: 5.75634
• Sterimol/B4: 5.79116
• Sterimol/L: 17.607

Surface and Volume Properties

• Accessible surface: 630.395
• Positive charged surface: 453.694
• Negative charged surface: 176.702
• Volume: 354
• Hydrophobic surface: 364.473
• Hydrophilic surface: 265.922

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