ANALYTICONDISCOVERY-ZINC03839201

MMsINC code: MMs00026435

• Type: Neutral
• Formula: C₂₆H₃₈N₆O₄
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C1N(CCC1NC(=O)NC(C)C)C(=O)CC(C)(C)C
• InChI: InChI=1/C26H38N6O4/c1-15(2)29-25(36)31-19-10-11-32(21(33)13-26(3,4)5)22(19)24(35)30-20(23(27)34)12-16-14-28-18-9-7-6-8-17(16)18/h6-9,14-15,19-20,22,28H,10-13H2,1-5H3,(H2,27,34)(H,30,35)(H2,29,31,36)/t19-,20+,22-/m0/s1

Potential Energy
Epot(MMFF94)=87.6677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.628 g/mol
• logS: -5.00113
• SlogP: 1.79377
• Reactive groups: 1

Topological Properties

• Globularity: 0.132385
• Sterimol/B1: 2.63137
• Sterimol/B2: 3.64231
• Sterimol/B3: 6.76074
• Sterimol/B4: 10.0954
• Sterimol/L: 17.6013

Surface and Volume Properties

• Accessible surface: 781.477
• Positive charged surface: 529.226
• Negative charged surface: 248.735
• Volume: 491
• Hydrophobic surface: 523.356
• Hydrophilic surface: 258.121

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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