ENAMINE-ZINC06602856

MMsINC code: MMs01684076

• 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)=65.2612 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: 0.0613842
• Sterimol/B1: 2.91827
• Sterimol/B2: 3.76127
• Sterimol/B3: 4.98393
• Sterimol/B4: 6.87699
• Sterimol/L: 17.4135

Surface and Volume Properties

• Accessible surface: 627.606
• Positive charged surface: 448.215
• Negative charged surface: 179.391
• Volume: 355
• Hydrophobic surface: 358.636
• Hydrophilic surface: 268.97

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