ANALYTICONDISCOVERY-ZINC04277955

MMsINC code: MMs00035474

• Type: Neutral
• Formula: C₂₆H₃₁N₇O₄
• SMILES: O=C(N1CC(N(CC1)C(=O)NC(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1cccnc1
• InChI: InChI=1/C26H31N7O4/c1-16(2)30-26(37)33-11-10-32(25(36)17-6-5-9-28-13-17)15-22(33)24(35)31-21(23(27)34)12-18-14-29-20-8-4-3-7-19(18)20/h3-9,13-14,16,21-22,29H,10-12,15H2,1-2H3,(H2,27,34)(H,30,37)(H,31,35)/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=159.833 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.579 g/mol
• logS: -3.44834
• SlogP: 1.02007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0785348
• Sterimol/B1: 2.53962
• Sterimol/B2: 3.07774
• Sterimol/B3: 5.14283
• Sterimol/B4: 11.857
• Sterimol/L: 17.6519

Surface and Volume Properties

• Accessible surface: 790.904
• Positive charged surface: 547.145
• Negative charged surface: 240.137
• Volume: 472.25
• Hydrophobic surface: 550.681
• Hydrophilic surface: 240.223

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0