ANALYTICONDISCOVERY-ZINC03838397

MMsINC code: MMs00025884

• Type: Neutral
• Formula: C₂₃H₃₂N₆O₄
• SMILES: O=C(N1CC(NC(=O)c2n(ccc2)C)CC1C(=O)NC(CC(C)C)C(=O)N)c1n(ccc1)C
• InChI: InChI=1/C23H32N6O4/c1-14(2)11-16(20(24)30)26-22(32)19-12-15(25-21(31)17-7-5-9-27(17)3)13-29(19)23(33)18-8-6-10-28(18)4/h5-10,14-16,19H,11-13H2,1-4H3,(H2,24,30)(H,25,31)(H,26,32)/t15-,16-,19-/m0/s1

Potential Energy
Epot(MMFF94)=107.137 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.547 g/mol
• logS: -2.70695
• SlogP: 1.1113
• Reactive groups: 0

Topological Properties

• Globularity: 0.0954951
• Sterimol/B1: 2.27784
• Sterimol/B2: 2.88283
• Sterimol/B3: 6.93718
• Sterimol/B4: 9.59186
• Sterimol/L: 18.9249

Surface and Volume Properties

• Accessible surface: 769.298
• Positive charged surface: 530.322
• Negative charged surface: 238.975
• Volume: 440
• Hydrophobic surface: 521.356
• Hydrophilic surface: 247.942

Pharmacophoric Properties

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