CHEMDIV-ZINC03061476

MMsINC code: MMs00909178

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₃
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCCCC
• InChI: InChI=1/C23H27N3O3/c1-2-3-13-24-22(27)21(14-18-15-25-20-12-8-7-11-19(18)20)26-23(28)29-16-17-9-5-4-6-10-17/h4-12,15,21,25H,2-3,13-14,16H2,1H3,(H,24,27)(H,26,28)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=48.0744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.487 g/mol
• logS: -4.94387
• SlogP: 4.18807
• Reactive groups: 0

Topological Properties

• Globularity: 0.0613284
• Sterimol/B1: 3.30487
• Sterimol/B2: 3.34363
• Sterimol/B3: 4.53035
• Sterimol/B4: 10.865
• Sterimol/L: 19.6121

Surface and Volume Properties

• Accessible surface: 738.89
• Positive charged surface: 466.064
• Negative charged surface: 268.908
• Volume: 396.125
• Hydrophobic surface: 592.529
• Hydrophilic surface: 146.361

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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