COMGENEX-ZINC06690657

MMsINC code: MMs01186135

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₄
• SMILES: O1CCCC1Cn1c2c(nc1C(NC(=O)C)Cc1ccccc1)cc(cc2)C(O)=O
• InChI: InChI=1/C23H25N3O4/c1-15(27)24-20(12-16-6-3-2-4-7-16)22-25-19-13-17(23(28)29)9-10-21(19)26(22)14-18-8-5-11-30-18/h2-4,6-7,9-10,13,18,20H,5,8,11-12,14H2,1H3,(H,24,27)(H,28,29)/t18-,20+/m1/s1

Potential Energy
Epot(MMFF94)=90.9467 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.47 g/mol
• logS: -4.17769
• SlogP: 3.69527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0736565
• Sterimol/B1: 2.18945
• Sterimol/B2: 2.57164
• Sterimol/B3: 4.4747
• Sterimol/B4: 11.264
• Sterimol/L: 17.9768

Surface and Volume Properties

• Accessible surface: 647.599
• Positive charged surface: 413.954
• Negative charged surface: 233.645
• Volume: 388.375
• Hydrophobic surface: 503.21
• Hydrophilic surface: 144.389

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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