IBS-ZINC02124394

MMsINC code: MMs01791018

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₃
• SMILES: O=C(NC(CC(C)C)C(=O)N)C1N(CCC1)C(=O)Cc1ccccc1
• InChI: InChI=1/C19H27N3O3/c1-13(2)11-15(18(20)24)21-19(25)16-9-6-10-22(16)17(23)12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H2,20,24)(H,21,25)/t15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=99.0642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.443 g/mol
• logS: -4.04942
• SlogP: 1.23627
• Reactive groups: 0

Topological Properties

• Globularity: 0.08101
• Sterimol/B1: 2.14526
• Sterimol/B2: 5.00609
• Sterimol/B3: 5.41823
• Sterimol/B4: 6.71351
• Sterimol/L: 15.8812

Surface and Volume Properties

• Accessible surface: 627.36
• Positive charged surface: 433.917
• Negative charged surface: 193.443
• Volume: 346.25
• Hydrophobic surface: 469.367
• Hydrophilic surface: 157.993

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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