ANALYTICONDISCOVERY-ZINC04277881

MMsINC code: MMs00035420

• Type: Neutral
• Formula: C₂₅H₃₈N₆O₄
• SMILES: O=C(NC(CC1CCCCC1)C(=O)N)C1N(CCN(C1)C(=O)Nc1ccccc1)C(=O)NC(C)C
• InChI: InChI=1/C25H38N6O4/c1-17(2)27-25(35)31-14-13-30(24(34)28-19-11-7-4-8-12-19)16-21(31)23(33)29-20(22(26)32)15-18-9-5-3-6-10-18/h4,7-8,11-12,17-18,20-21H,3,5-6,9-10,13-16H2,1-2H3,(H2,26,32)(H,27,35)(H,28,34)(H,29,33)/t20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=104.952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.617 g/mol
• logS: -5.48743
• SlogP: 2.2632
• Reactive groups: 0

Topological Properties

• Globularity: 0.0877927
• Sterimol/B1: 2.63681
• Sterimol/B2: 3.08128
• Sterimol/B3: 6.39562
• Sterimol/B4: 10.2457
• Sterimol/L: 19.5834

Surface and Volume Properties

• Accessible surface: 785.273
• Positive charged surface: 557.357
• Negative charged surface: 227.916
• Volume: 473.875
• Hydrophobic surface: 587.098
• Hydrophilic surface: 198.175

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0