ENAMINE-ZINC03377036

MMsINC code: MMs01404648

• Type: Neutral
• Formula: C₂₃H₂₄N₂O₃
• SMILES: O=C1N(C(C(=O)c2cc(ccc2C)C)C)C(=O)NC12CCCc1c2cccc1
• InChI: InChI=1/C23H24N2O3/c1-14-10-11-15(2)18(13-14)20(26)16(3)25-21(27)23(24-22(25)28)12-6-8-17-7-4-5-9-19(17)23/h4-5,7,9-11,13,16H,6,8,12H2,1-3H3,(H,24,28)/t16-,23+/m0/s1

Potential Energy
Epot(MMFF94)=90.8443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.456 g/mol
• logS: -6.07755
• SlogP: 3.96971
• Reactive groups: 0

Topological Properties

• Globularity: 0.0889011
• Sterimol/B1: 2.54185
• Sterimol/B2: 3.35562
• Sterimol/B3: 6.08308
• Sterimol/B4: 6.74511
• Sterimol/L: 16.4431

Surface and Volume Properties

• Accessible surface: 627.003
• Positive charged surface: 373.337
• Negative charged surface: 253.666
• Volume: 364.75
• Hydrophobic surface: 527.7
• Hydrophilic surface: 99.303

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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