CHEMDIV-ZINC03626082

MMsINC code: MMs00911936

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₃
• SMILES: O(CCCNC(=O)C(NC(=O)Cc1c2c([nH]c1)cccc2)c1ccccc1)CC
• InChI: InChI=1/C23H27N3O3/c1-2-29-14-8-13-24-23(28)22(17-9-4-3-5-10-17)26-21(27)15-18-16-25-20-12-7-6-11-19(18)20/h3-7,9-12,16,22,25H,2,8,13-15H2,1H3,(H,24,28)(H,26,27)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=78.8706 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.487 g/mol
• logS: -4.49447
• SlogP: 3.20617
• Reactive groups: 0

Topological Properties

• Globularity: 0.0498688
• Sterimol/B1: 3.31097
• Sterimol/B2: 4.60575
• Sterimol/B3: 4.6727
• Sterimol/B4: 8.347
• Sterimol/L: 21.7589

Surface and Volume Properties

• Accessible surface: 745.214
• Positive charged surface: 496.621
• Negative charged surface: 244.996
• Volume: 394.625
• Hydrophobic surface: 609.614
• Hydrophilic surface: 135.6

Pharmacophoric Properties

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