CHEMDIV-ZINC04177781

MMsINC code: MMs00930948

• Type: Neutral
• Formula: C₂₀H₃₀N₂O
• SMILES: OC(CNC1CCCCC1C)Cn1c2c(cccc2)c(C)c1C
• InChI: InChI=1/C20H30N2O/c1-14-8-4-6-10-19(14)21-12-17(23)13-22-16(3)15(2)18-9-5-7-11-20(18)22/h5,7,9,11,14,17,19,21,23H,4,6,8,10,12-13H2,1-3H3/t14-,17+,19+/m0/s1

Potential Energy
Epot(MMFF94)=60.726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.473 g/mol
• logS: -3.27996
• SlogP: 4.05374
• Reactive groups: 0

Topological Properties

• Globularity: 0.0650153
• Sterimol/B1: 3.07599
• Sterimol/B2: 3.65917
• Sterimol/B3: 4.13982
• Sterimol/B4: 7.4975
• Sterimol/L: 16.7266

Surface and Volume Properties

• Accessible surface: 602.127
• Positive charged surface: 412.583
• Negative charged surface: 183.739
• Volume: 341.75
• Hydrophobic surface: 548.695
• Hydrophilic surface: 53.432

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