ANALYTICONDISCOVERY-ZINC04277852

MMsINC code: MMs00035390

• Type: Neutral
• Formula: C₂₃H₃₃N₅O₄
• SMILES: O=C(NC(CC1CCCCC1)C(=O)N)C1N(CCN(C1)C(=O)Nc1ccccc1)C(=O)C
• InChI: InChI=1/C23H33N5O4/c1-16(29)28-13-12-27(23(32)25-18-10-6-3-7-11-18)15-20(28)22(31)26-19(21(24)30)14-17-8-4-2-5-9-17/h3,6-7,10-11,17,19-20H,2,4-5,8-9,12-15H2,1H3,(H2,24,30)(H,25,32)(H,26,31)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=138.863 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.548 g/mol
• logS: -4.99915
• SlogP: 1.6917
• Reactive groups: 0

Topological Properties

• Globularity: 0.0966625
• Sterimol/B1: 2.05624
• Sterimol/B2: 4.23696
• Sterimol/B3: 5.18556
• Sterimol/B4: 9.64092
• Sterimol/L: 19.0964

Surface and Volume Properties

• Accessible surface: 723.974
• Positive charged surface: 511.95
• Negative charged surface: 212.023
• Volume: 426.5
• Hydrophobic surface: 563.609
• Hydrophilic surface: 160.365

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: 1