IBS-ZINC02409187

MMsINC code: MMs01854619

• Type: Neutral
• Formula: C₂₁H₂₃N₃O
• SMILES: Oc1ccccc1-c1nc(NC2CCCCC2C)c2c(n1)cccc2
• InChI: InChI=1/C21H23N3O/c1-14-8-2-5-11-17(14)22-20-15-9-3-6-12-18(15)23-21(24-20)16-10-4-7-13-19(16)25/h3-4,6-7,9-10,12-14,17,25H,2,5,8,11H2,1H3,(H,22,23,24)/t14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=69.533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.435 g/mol
• logS: -6.23876
• SlogP: 4.993
• Reactive groups: 0

Topological Properties

• Globularity: 0.0936962
• Sterimol/B1: 2.13854
• Sterimol/B2: 5.7682
• Sterimol/B3: 6.19022
• Sterimol/B4: 7.42053
• Sterimol/L: 13.9445

Surface and Volume Properties

• Accessible surface: 587.415
• Positive charged surface: 375.451
• Negative charged surface: 201.386
• Volume: 338.25
• Hydrophobic surface: 502.108
• Hydrophilic surface: 85.307

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: 1