ANALYTICONDISCOVERY-ZINC04147134

MMsINC code: MMs00028936

• Type: Neutral
• Formula: C₂₇H₃₅N₇O₄
• SMILES: O=C(NC(Cc1cccnc1)C(=O)N)C1N(CCN(C1)C(=O)Nc1ccccc1)C(=O)NC1CCCCC1
• InChI: InChI=1/C27H35N7O4/c28-24(35)22(16-19-8-7-13-29-17-19)32-25(36)23-18-33(26(37)30-20-9-3-1-4-10-20)14-15-34(23)27(38)31-21-11-5-2-6-12-21/h1,3-4,7-10,13,17,21-23H,2,5-6,11-12,14-16,18H2,(H2,28,35)(H,30,37)(H,31,38)(H,32,36)/t22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=130.678 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.622 g/mol
• logS: -3.87234
• SlogP: 1.85477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0648563
• Sterimol/B1: 3.72577
• Sterimol/B2: 4.40567
• Sterimol/B3: 6.19933
• Sterimol/B4: 8.13737
• Sterimol/L: 19.5064

Surface and Volume Properties

• Accessible surface: 780.329
• Positive charged surface: 546.349
• Negative charged surface: 233.98
• Volume: 490.875
• Hydrophobic surface: 606.598
• Hydrophilic surface: 173.731

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0