PUBCHEM-ZINC05275292

MMsINC code: MMs03229859

• Type: Neutral
• Formula: C₂₀H₂₉NO
• SMILES: Oc1cc2CCC3C4CCC(C(N)C)C4(CCC3c2cc1)C
• InChI: InChI=1/C20H29NO/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11-12,16-19,22H,3,5,7-10,21H2,1-2H3/t12-,16-,17-,18+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=126.496 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.458 g/mol
• logS: -5.76963
• SlogP: 4.21167
• Reactive groups: 0

Topological Properties

• Globularity: 0.0718107
• Sterimol/B1: 2.39077
• Sterimol/B2: 3.34737
• Sterimol/B3: 3.36333
• Sterimol/B4: 6.51554
• Sterimol/L: 15.8576

Surface and Volume Properties

• Accessible surface: 518.408
• Positive charged surface: 375.663
• Negative charged surface: 142.745
• Volume: 313
• Hydrophobic surface: 381.758
• Hydrophilic surface: 136.65

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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