IBS-ZINC05304450

MMsINC code: MMs01937467

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₂
• SMILES: O=C(NC(C(=O)NC1CCCC1)C)C1NCc2c(C1)cccc2
• InChI: InChI=1/C18H25N3O2/c1-12(17(22)21-15-8-4-5-9-15)20-18(23)16-10-13-6-2-3-7-14(13)11-19-16/h2-3,6-7,12,15-16,19H,4-5,8-11H2,1H3,(H,20,23)(H,21,22)/t12-,16-/m0/s1

Potential Energy
Epot(MMFF94)=73.1122 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.417 g/mol
• logS: -2.93752
• SlogP: 1.53077
• Reactive groups: 0

Topological Properties

• Globularity: 0.0301725
• Sterimol/B1: 2.17284
• Sterimol/B2: 3.08387
• Sterimol/B3: 3.59686
• Sterimol/B4: 7.74755
• Sterimol/L: 18.5406

Surface and Volume Properties

• Accessible surface: 601.769
• Positive charged surface: 413.134
• Negative charged surface: 188.635
• Volume: 318.5
• Hydrophobic surface: 489.094
• Hydrophilic surface: 112.675

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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