NCID-ZINC05519287

MMsINC code: MMs02470005

• Type: Neutral
• Formula: C₁₈H₂₈N₃O₂+
• SMILES: O=C(N)c1ccc[n+](c1)CC(=O)NC1CC(CCC1C(C)C)C
• InChI: InChI=1/C18H27N3O2/c1-12(2)15-7-6-13(3)9-16(15)20-17(22)11-21-8-4-5-14(10-21)18(19)23/h4-5,8,10,12-13,15-16H,6-7,9,11H2,1-3H3,(H2-,19,20,22,23)/p+1/t13-,15+,16-/m1/s1

Potential Energy
Epot(MMFF94)=69.7297 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.441 g/mol
• logS: -3.63962
• SlogP: 1.9164
• Reactive groups: 0

Topological Properties

• Globularity: 0.0908134
• Sterimol/B1: 2.09933
• Sterimol/B2: 2.73924
• Sterimol/B3: 4.81857
• Sterimol/B4: 8.96833
• Sterimol/L: 15.5502

Surface and Volume Properties

• Accessible surface: 595.273
• Positive charged surface: 430.176
• Negative charged surface: 165.098
• Volume: 327.25
• Hydrophobic surface: 375.647
• Hydrophilic surface: 219.626

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• 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