PUBCHEM-ZINC06482809

MMsINC code: MMs03759185

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₂
• SMILES: O=C1NC2(C(C3C(CC2)C2(C(=CC(=O)NC2)CC3)C)CC1)C
• InChI: InChI=1/C18H26N2O2/c1-17-10-19-16(22)9-11(17)3-4-12-13(17)7-8-18(2)14(12)5-6-15(21)20-18/h9,12-14H,3-8,10H2,1-2H3,(H,19,22)(H,20,21)/t12-,13+,14-,17+,18+/m1/s1

Potential Energy
Epot(MMFF94)=90.3261 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.418 g/mol
• logS: -2.75872
• SlogP: 2.1538
• Reactive groups: 0

Topological Properties

• Globularity: 0.218037
• Sterimol/B1: 2.3106
• Sterimol/B2: 2.46394
• Sterimol/B3: 5.01673
• Sterimol/B4: 5.85115
• Sterimol/L: 14.3477

Surface and Volume Properties

• Accessible surface: 486.781
• Positive charged surface: 331.132
• Negative charged surface: 155.648
• Volume: 296.875
• Hydrophobic surface: 314.761
• Hydrophilic surface: 172.02

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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