CHEMDIV-ZINC02494300

MMsINC code: MMs00881578

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₄
• SMILES: o1cccc1CN(C(=O)C1NC(=O)CC1)C(CC)(C(=O)NC1CCCC1)C
• InChI: InChI=1/C20H29N3O4/c1-3-20(2,19(26)21-14-7-4-5-8-14)23(13-15-9-6-12-27-15)18(25)16-10-11-17(24)22-16/h6,9,12,14,16H,3-5,7-8,10-11,13H2,1-2H3,(H,21,26)(H,22,24)/t16-,20-/m0/s1

Potential Energy
Epot(MMFF94)=121.357 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.469 g/mol
• logS: -3.56637
• SlogP: 2.3807
• Reactive groups: 0

Topological Properties

• Globularity: 0.263258
• Sterimol/B1: 3.00425
• Sterimol/B2: 3.64388
• Sterimol/B3: 5.88518
• Sterimol/B4: 7.85018
• Sterimol/L: 15.9047

Surface and Volume Properties

• Accessible surface: 605.527
• Positive charged surface: 399.104
• Negative charged surface: 206.423
• Volume: 364.875
• Hydrophobic surface: 468.997
• Hydrophilic surface: 136.53

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