ANALYTICONDISCOVERY-ZINC03839020

MMsINC code: MMs00026341

• Type: Neutral
• Formula: C₂₆H₂₉N₅O₃
• SMILES: O=C1Nc2c(cc(cc2)\C=C\c2ncccc2)C(=O)N2C1CC(NC(=O)NC1CCCCC1)C2
• InChI: InChI=1/C26H29N5O3/c32-24-23-15-20(29-26(34)28-19-7-2-1-3-8-19)16-31(23)25(33)21-14-17(10-12-22(21)30-24)9-11-18-6-4-5-13-27-18/h4-6,9-14,19-20,23H,1-3,7-8,15-16H2,(H,30,32)(H2,28,29,34)/b11-9+/t20-,23-/m0/s1

Potential Energy
Epot(MMFF94)=90.2843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.55 g/mol
• logS: -4.75355
• SlogP: 3.4191
• Reactive groups: 1

Topological Properties

• Globularity: 0.017158
• Sterimol/B1: 2.86594
• Sterimol/B2: 4.00157
• Sterimol/B3: 4.18649
• Sterimol/B4: 7.91618
• Sterimol/L: 24.5116

Surface and Volume Properties

• Accessible surface: 781.158
• Positive charged surface: 528.824
• Negative charged surface: 252.334
• Volume: 439.5
• Hydrophobic surface: 614.978
• Hydrophilic surface: 166.18

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0