ANALYTICONDISCOVERY-ZINC08298998

MMsINC code: MMs00040608

• Type: Neutral
• Formula: C₂₈H₃₆N₆O₂
• SMILES: O(C)c1ccccc1CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1/C28H36N6O2/c1-32(16-21-8-4-3-5-9-21)17-24-18-34(31-30-24)19-25-14-22-12-13-33(25)20-26(22)28(35)29-15-23-10-6-7-11-27(23)36-2/h3-11,18,22,25-26H,12-17,19-20H2,1-2H3,(H,29,35)/t22-,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=126.636 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.636 g/mol
• logS: -3.45023
• SlogP: 4.0111
• Reactive groups: 0

Topological Properties

• Globularity: 0.0605705
• Sterimol/B1: 3.5325
• Sterimol/B2: 4.02602
• Sterimol/B3: 6.94707
• Sterimol/B4: 7.65819
• Sterimol/L: 20.4294

Surface and Volume Properties

• Accessible surface: 824.37
• Positive charged surface: 593.531
• Negative charged surface: 230.839
• Volume: 488.5
• Hydrophobic surface: 728.592
• Hydrophilic surface: 95.778

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0