ANALYTICONDISCOVERY-ZINC04277980

MMsINC code: MMs00035495

• Type: Neutral
• Formula: C₂₅H₃₅N₇O₅
• SMILES: O1CCN(CC1)C(=O)N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)NC(C)C
• InChI: InChI=1/C25H35N7O5/c1-16(2)28-24(35)31-7-8-32(25(36)30-9-11-37-12-10-30)21(15-31)23(34)29-20(22(26)33)13-17-14-27-19-6-4-3-5-18(17)19/h3-6,14,16,20-21,27H,7-13,15H2,1-2H3,(H2,26,33)(H,28,35)(H,29,34)/t20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=166.922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.599 g/mol
• logS: -2.96529
• SlogP: 0.23687
• Reactive groups: 0

Topological Properties

• Globularity: 0.122203
• Sterimol/B1: 2.94467
• Sterimol/B2: 5.02622
• Sterimol/B3: 6.30081
• Sterimol/B4: 9.00986
• Sterimol/L: 18.4111

Surface and Volume Properties

• Accessible surface: 785.221
• Positive charged surface: 575.253
• Negative charged surface: 207.175
• Volume: 479
• Hydrophobic surface: 543.555
• Hydrophilic surface: 241.666

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