PUBCHEM-ZINC05985947

MMsINC code: MMs03477995

• Type: Neutral
• Formula: C₂₄H₂₇N₃O₄
• SMILES: O(CC=C)c1cc(ccc1)C1N(CCCN(C)C)C(=O)C(O)=C1C(=O)c1ccncc1
• InChI: InChI=1/C24H27N3O4/c1-4-15-31-19-8-5-7-18(16-19)21-20(22(28)17-9-11-25-12-10-17)23(29)24(30)27(21)14-6-13-26(2)3/h4-5,7-12,16,21,29H,1,6,13-15H2,2-3H3/t21-/m0/s1

Potential Energy
Epot(MMFF94)=90.2748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.497 g/mol
• logS: -3.25073
• SlogP: 3.2719
• Reactive groups: 1

Topological Properties

• Globularity: 0.290775
• Sterimol/B1: 4.25442
• Sterimol/B2: 4.52694
• Sterimol/B3: 6.26282
• Sterimol/B4: 8.99367
• Sterimol/L: 15.6947

Surface and Volume Properties

• Accessible surface: 738.684
• Positive charged surface: 519.552
• Negative charged surface: 219.131
• Volume: 416.625
• Hydrophobic surface: 544.812
• Hydrophilic surface: 193.872

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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