ANALYTICONDISCOVERY-ZINC03838439

MMsINC code: MMs00025903

• Type: Neutral
• Formula: C₂₂H₂₅N₇O₃
• SMILES: O=C(N1CCC(N)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1nccnc1
• InChI: InChI=1/C22H25N7O3/c23-14-5-8-29(22(32)18-12-25-6-7-26-18)19(10-14)21(31)28-17(20(24)30)9-13-11-27-16-4-2-1-3-15(13)16/h1-4,6-7,11-12,14,17,19,27H,5,8-10,23H2,(H2,24,30)(H,28,31)/t14-,17-,19-/m0/s1

Potential Energy
Epot(MMFF94)=146.486 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.488 g/mol
• logS: -1.8758
• SlogP: 0.10257
• Reactive groups: 0

Topological Properties

• Globularity: 0.222634
• Sterimol/B1: 2.50674
• Sterimol/B2: 3.9359
• Sterimol/B3: 6.6769
• Sterimol/B4: 8.30176
• Sterimol/L: 14.1608

Surface and Volume Properties

• Accessible surface: 671.272
• Positive charged surface: 485.166
• Negative charged surface: 183.225
• Volume: 399.75
• Hydrophobic surface: 420.016
• Hydrophilic surface: 251.256

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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