ANALYTICONDISCOVERY-ZINC04277928

MMsINC code: MMs00035461

• Type: Neutral
• Formula: C₃₀H₃₆N₆O₄
• SMILES: O=C(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)Nc1ccccc1)C1CCCCC1
• InChI: InChI=1/C30H36N6O4/c31-27(37)25(17-21-18-32-24-14-8-7-13-23(21)24)34-28(38)26-19-35(30(40)33-22-11-5-2-6-12-22)15-16-36(26)29(39)20-9-3-1-4-10-20/h2,5-8,11-14,18,20,25-26,32H,1,3-4,9-10,15-17,19H2,(H2,31,37)(H,33,40)(H,34,38)/t25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=165.424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.656 g/mol
• logS: -5.96254
• SlogP: 3.00567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0888201
• Sterimol/B1: 2.52841
• Sterimol/B2: 3.67752
• Sterimol/B3: 4.28219
• Sterimol/B4: 15.4485
• Sterimol/L: 16.3185

Surface and Volume Properties

• Accessible surface: 850.55
• Positive charged surface: 580.236
• Negative charged surface: 266.945
• Volume: 520.25
• Hydrophobic surface: 675.58
• Hydrophilic surface: 174.97

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: 1
• Oprea's lead like rule: 0