BACHEM-ZINC02561154

MMsINC code: MMs00484230

• Type: Neutral
• Formula: C₁₉H₃₁N₃O₂
• SMILES: O=C(Nc1ccccc1)C(NC(=O)C(NCC)C(C)C)CC(C)C
• InChI: InChI=1/C19H31N3O2/c1-6-20-17(14(4)5)19(24)22-16(12-13(2)3)18(23)21-15-10-8-7-9-11-15/h7-11,13-14,16-17,20H,6,12H2,1-5H3,(H,21,23)(H,22,24)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=107.342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.476 g/mol
• logS: -4.14386
• SlogP: 2.7901
• Reactive groups: 0

Topological Properties

• Globularity: 0.0595619
• Sterimol/B1: 3.11602
• Sterimol/B2: 3.78568
• Sterimol/B3: 5.78081
• Sterimol/B4: 5.82093
• Sterimol/L: 17.875

Surface and Volume Properties

• Accessible surface: 644.574
• Positive charged surface: 434.868
• Negative charged surface: 209.706
• Volume: 352.125
• Hydrophobic surface: 495.147
• Hydrophilic surface: 149.427

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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