PUBCHEM-ZINC04546944

MMsINC code: MMs03131942

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₂
• SMILES: O=C(NC1CCCC(C)C1C)CCC(=O)Nc1cccnc1
• InChI: InChI=1/C17H25N3O2/c1-12-5-3-7-15(13(12)2)20-17(22)9-8-16(21)19-14-6-4-10-18-11-14/h4,6,10-13,15H,3,5,7-9H2,1-2H3,(H,19,21)(H,20,22)/t12-,13-,15+/m1/s1

Potential Energy
Epot(MMFF94)=66.1842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.406 g/mol
• logS: -2.45337
• SlogP: 2.7412
• Reactive groups: 0

Topological Properties

• Globularity: 0.0388074
• Sterimol/B1: 2.42775
• Sterimol/B2: 2.90673
• Sterimol/B3: 4.56217
• Sterimol/B4: 5.01685
• Sterimol/L: 19.4281

Surface and Volume Properties

• Accessible surface: 583.814
• Positive charged surface: 436.167
• Negative charged surface: 147.648
• Volume: 310
• Hydrophobic surface: 452.599
• Hydrophilic surface: 131.215

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