PUBCHEM-ZINC05161781

MMsINC code: MMs03217239

• Type: Neutral
• Formula: C₂₄H₃₀N₂O
• SMILES: Oc1cc2C34C(C(N(CC3)CCc3cc(N)ccc3)Cc2cc1)CCCC4
• InChI: InChI=1/C24H30N2O/c25-19-5-3-4-17(14-19)9-12-26-13-11-24-10-2-1-6-21(24)23(26)15-18-7-8-20(27)16-22(18)24/h3-5,7-8,14,16,21,23,27H,1-2,6,9-13,15,25H2/t21-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=112.981 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.517 g/mol
• logS: -4.7623
• SlogP: 4.27544
• Reactive groups: 0

Topological Properties

• Globularity: 0.111429
• Sterimol/B1: 3.87177
• Sterimol/B2: 3.92613
• Sterimol/B3: 4.23668
• Sterimol/B4: 6.57489
• Sterimol/L: 16.5148

Surface and Volume Properties

• Accessible surface: 616.173
• Positive charged surface: 439.875
• Negative charged surface: 176.298
• Volume: 370.75
• Hydrophobic surface: 503.149
• Hydrophilic surface: 113.024

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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