ANALYTICONDISCOVERY-ZINC05396736

MMsINC code: MMs00035880

• Type: Neutral
• Formula: C₃₀H₃₅N₅O₂
• SMILES: O=C1N2C(C3CC(CN(C3)C(=O)NC3CCCCC3)C2)=CC=C1NCc1ccc(cc1)-c1ncccc1
• InChI: InChI=1/C30H35N5O2/c36-29-27(32-17-21-9-11-23(12-10-21)26-8-4-5-15-31-26)13-14-28-24-16-22(19-35(28)29)18-34(20-24)30(37)33-25-6-2-1-3-7-25/h4-5,8-15,22,24-25,32H,1-3,6-7,16-20H2,(H,33,37)/t22-,24+/m0/s1

Potential Energy
Epot(MMFF94)=105.819 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.643 g/mol
• logS: -5.33178
• SlogP: 4.7086
• Reactive groups: 0

Topological Properties

• Globularity: 0.0643727
• Sterimol/B1: 2.99623
• Sterimol/B2: 4.88213
• Sterimol/B3: 4.96056
• Sterimol/B4: 8.01213
• Sterimol/L: 20.0485

Surface and Volume Properties

• Accessible surface: 784.475
• Positive charged surface: 556.232
• Negative charged surface: 222.707
• Volume: 491.625
• Hydrophobic surface: 705.758
• Hydrophilic surface: 78.717

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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