CHEMDIV-ZINC05066300

MMsINC code: MMs00986224

• Type: Neutral
• Formula: C₂₀H₂₆N₂O₃
• SMILES: O(CC(=O)NC1CCCC(C)C1C)C1=CC(=O)N(c2c1cccc2)C
• InChI: InChI=1/C20H26N2O3/c1-13-7-6-9-16(14(13)2)21-19(23)12-25-18-11-20(24)22(3)17-10-5-4-8-15(17)18/h4-5,8,10-11,13-14,16H,6-7,9,12H2,1-3H3,(H,21,23)/t13-,14-,16-/m1/s1

Potential Energy
Epot(MMFF94)=82.5386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.439 g/mol
• logS: -4.55631
• SlogP: 2.9614
• Reactive groups: 0

Topological Properties

• Globularity: 0.0492659
• Sterimol/B1: 2.46445
• Sterimol/B2: 4.6417
• Sterimol/B3: 5.28394
• Sterimol/B4: 5.71557
• Sterimol/L: 17.3485

Surface and Volume Properties

• Accessible surface: 611.335
• Positive charged surface: 420.639
• Negative charged surface: 190.696
• Volume: 340.5
• Hydrophobic surface: 490.747
• Hydrophilic surface: 120.588

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1