ANALYTICONDISCOVERY-ZINC05397265

MMsINC code: MMs00035997

• Type: Neutral
• Formula: C₂₇H₂₉N₅O₅
• SMILES: O1C2C(OCC2OC(=O)Nc2cc(ccc2)C(=O)C)C(Nc2nc(ccn2)-c2ccc(N(C)C)cc2)C1
• InChI: InChI=1/C27H29N5O5/c1-16(33)18-5-4-6-19(13-18)29-27(34)37-23-15-36-24-22(14-35-25(23)24)31-26-28-12-11-21(30-26)17-7-9-20(10-8-17)32(2)3/h4-13,22-25H,14-15H2,1-3H3,(H,29,34)(H,28,30,31)/t22-,23+,24+,25+/m0/s1

Potential Energy
Epot(MMFF94)=137.742 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.559 g/mol
• logS: -5.97701
• SlogP: 3.6076
• Reactive groups: 0

Topological Properties

• Globularity: 0.0178406
• Sterimol/B1: 2.34166
• Sterimol/B2: 2.70575
• Sterimol/B3: 4.57903
• Sterimol/B4: 6.83911
• Sterimol/L: 27.1388

Surface and Volume Properties

• Accessible surface: 838.938
• Positive charged surface: 603.007
• Negative charged surface: 231.073
• Volume: 471.375
• Hydrophobic surface: 677.839
• Hydrophilic surface: 161.099

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: 1
• Oprea's lead like rule: 0