IBS-ZINC02199309

MMsINC code: MMs01799931

• Type: Neutral
• Formula: C₂₇H₃₇N₃O₂
• SMILES: OC12C(CCCC1)C(N(CC2)CC(=O)Nc1ccccc1)c1ccc(N(CC)CC)cc1
• InChI: InChI=1/C27H37N3O2/c1-3-29(4-2)23-15-13-21(14-16-23)26-24-12-8-9-17-27(24,32)18-19-30(26)20-25(31)28-22-10-6-5-7-11-22/h5-7,10-11,13-16,24,26,32H,3-4,8-9,12,17-20H2,1-2H3,(H,28,31)/t24-,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=148.365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.612 g/mol
• logS: -5.32836
• SlogP: 4.9351
• Reactive groups: 0

Topological Properties

• Globularity: 0.107774
• Sterimol/B1: 2.24662
• Sterimol/B2: 3.03613
• Sterimol/B3: 4.69202
• Sterimol/B4: 12.0905
• Sterimol/L: 17.9346

Surface and Volume Properties

• Accessible surface: 735.155
• Positive charged surface: 521.131
• Negative charged surface: 214.024
• Volume: 448.625
• Hydrophobic surface: 609.153
• Hydrophilic surface: 126.002

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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