ANALYTICONDISCOVERY-ZINC04277969

MMsINC code: MMs00035484

• Type: Neutral
• Formula: C₂₇H₃₈N₆O₄
• SMILES: O=C(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)NC(C)C)C1CCCCC1
• InChI: InChI=1/C27H38N6O4/c1-17(2)30-27(37)32-12-13-33(26(36)18-8-4-3-5-9-18)23(16-32)25(35)31-22(24(28)34)14-19-15-29-21-11-7-6-10-20(19)21/h6-7,10-11,15,17-18,22-23,29H,3-5,8-9,12-14,16H2,1-2H3,(H2,28,34)(H,30,37)(H,31,35)/t22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=117.534 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.639 g/mol
• logS: -4.7931
• SlogP: 1.89157
• Reactive groups: 0

Topological Properties

• Globularity: 0.115777
• Sterimol/B1: 3.12567
• Sterimol/B2: 6.01596
• Sterimol/B3: 6.11682
• Sterimol/B4: 8.15722
• Sterimol/L: 18.7347

Surface and Volume Properties

• Accessible surface: 796.643
• Positive charged surface: 570.75
• Negative charged surface: 223.463
• Volume: 493.75
• Hydrophobic surface: 567.824
• Hydrophilic surface: 228.819

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