BACHEM-ZINC04899850

MMsINC code: MMs00485413

• Type: Neutral
• Formula: C₂₁H₃₅N₃O₂
• SMILES: O=C(Nc1ccccc1)C(NC(=O)C(NCCCC)C(C)C)CC(C)C
• InChI: InChI=1/C21H35N3O2/c1-6-7-13-22-19(16(4)5)21(26)24-18(14-15(2)3)20(25)23-17-11-9-8-10-12-17/h8-12,15-16,18-19,22H,6-7,13-14H2,1-5H3,(H,23,25)(H,24,26)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=98.0082 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.53 g/mol
• logS: -4.86085
• SlogP: 3.5703
• Reactive groups: 0

Topological Properties

• Globularity: 0.0684326
• Sterimol/B1: 3.79028
• Sterimol/B2: 4.10804
• Sterimol/B3: 5.45855
• Sterimol/B4: 6.07545
• Sterimol/L: 20.0318

Surface and Volume Properties

• Accessible surface: 703.255
• Positive charged surface: 480.028
• Negative charged surface: 223.227
• Volume: 389.875
• Hydrophobic surface: 560.264
• Hydrophilic surface: 142.991

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