ANALYTICONDISCOVERY-ZINC05398752

MMsINC code: MMs00036244

• Type: Neutral
• Formula: C₂₆H₂₉N₅O₄
• SMILES: O1C2C(OCC2NC(=O)c2ccc(N(C)C)cc2)C(Nc2nc(ccn2)-c2ccccc2OC)C1
• InChI: InChI=1/C26H29N5O4/c1-31(2)17-10-8-16(9-11-17)25(32)28-20-14-34-24-21(15-35-23(20)24)30-26-27-13-12-19(29-26)18-6-4-5-7-22(18)33-3/h4-13,20-21,23-24H,14-15H2,1-3H3,(H,28,32)(H,27,29,30)/t20-,21-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=141.567 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.549 g/mol
• logS: -5.58234
• SlogP: 2.5949
• Reactive groups: 0

Topological Properties

• Globularity: 0.0145176
• Sterimol/B1: 3.64871
• Sterimol/B2: 3.70762
• Sterimol/B3: 4.35879
• Sterimol/B4: 6.61072
• Sterimol/L: 24.3004

Surface and Volume Properties

• Accessible surface: 802.923
• Positive charged surface: 600.88
• Negative charged surface: 196.635
• Volume: 454.75
• Hydrophobic surface: 698.415
• Hydrophilic surface: 104.508

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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