ANALYTICONDISCOVERY-ZINC04236406

MMsINC code: MMs00032229

• Type: Neutral
• Formula: C₂₇H₂₉N₃O₅
• SMILES: O=C1Nc2c(cc(cc2)-c2ccccc2)C(=O)N2C1CN(CC2)C(=O)CC1(CCCC1)CC(O)=O
• InChI: InChI=1/C27H29N3O5/c31-23(15-27(16-24(32)33)10-4-5-11-27)29-12-13-30-22(17-29)25(34)28-21-9-8-19(14-20(21)26(30)35)18-6-2-1-3-7-18/h1-3,6-9,14,22H,4-5,10-13,15-17H2,(H,28,34)(H,32,33)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=168.82 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.545 g/mol
• logS: -6.33804
• SlogP: 3.3839
• Reactive groups: 0

Topological Properties

• Globularity: 0.0505094
• Sterimol/B1: 3.49527
• Sterimol/B2: 4.12256
• Sterimol/B3: 4.30733
• Sterimol/B4: 6.41456
• Sterimol/L: 20.7943

Surface and Volume Properties

• Accessible surface: 734.172
• Positive charged surface: 461.058
• Negative charged surface: 261.985
• Volume: 441.75
• Hydrophobic surface: 554.852
• Hydrophilic surface: 179.32

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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