ANALYTICONDISCOVERY-ZINC04221716

MMsINC code: MMs00030082

• Type: Neutral
• Formula: C₂₃H₃₁N₇O₄
• SMILES: O=C(N1CCC(NC(=O)c2nccnc2)CC1C(=O)NC(CC(C)C)C(=O)N)c1n(ccc1)C
• InChI: InChI=1/C23H31N7O4/c1-14(2)11-16(20(24)31)28-22(33)19-12-15(27-21(32)17-13-25-7-8-26-17)6-10-30(19)23(34)18-5-4-9-29(18)3/h4-5,7-9,13-16,19H,6,10-12H2,1-3H3,(H2,24,31)(H,27,32)(H,28,33)/t15-,16+,19-/m0/s1

Potential Energy
Epot(MMFF94)=151.409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.546 g/mol
• logS: -2.05521
• SlogP: 0.5937
• Reactive groups: 0

Topological Properties

• Globularity: 0.166336
• Sterimol/B1: 2.91942
• Sterimol/B2: 4.49793
• Sterimol/B3: 5.70672
• Sterimol/B4: 10.6772
• Sterimol/L: 15.0153

Surface and Volume Properties

• Accessible surface: 757.827
• Positive charged surface: 561.424
• Negative charged surface: 196.403
• Volume: 442.375
• Hydrophobic surface: 526.741
• Hydrophilic surface: 231.086

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1
• Oprea's lead like rule: 0