ANALYTICONDISCOVERY-ZINC03840117

MMsINC code: MMs00027009

• Type: Neutral
• Formula: C₂₆H₂₉N₅O₅
• SMILES: OC1C(NC(=O)Nc2ccc(cc2)C)C=C(CC1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C26H29N5O5/c1-14-6-8-17(9-7-14)29-26(36)31-20-10-15(12-22(32)23(20)33)25(35)30-21(24(27)34)11-16-13-28-19-5-3-2-4-18(16)19/h2-10,13,20-23,28,32-33H,11-12H2,1H3,(H2,27,34)(H,30,35)(H2,29,31,36)/t20-,21-,22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=91.3761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 491.548 g/mol
• logS: -4.6136
• SlogP: 1.23109
• Reactive groups: 0

Topological Properties

• Globularity: 0.147275
• Sterimol/B1: 4.32837
• Sterimol/B2: 4.53873
• Sterimol/B3: 5.98321
• Sterimol/B4: 9.62407
• Sterimol/L: 17.797

Surface and Volume Properties

• Accessible surface: 812.989
• Positive charged surface: 498.868
• Negative charged surface: 309.732
• Volume: 457.625
• Hydrophobic surface: 507.188
• Hydrophilic surface: 305.801

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0