NCID-ZINC05700663

MMsINC code: MMs02486786

• Type: Neutral
• Formula: C₂₁H₂₇NO
• SMILES: OC(CN1C2C(CCCC2)CCC1)c1c2c(ccc1)cccc2
• InChI: InChI=1/C21H27NO/c23-21(19-12-5-9-16-7-1-3-11-18(16)19)15-22-14-6-10-17-8-2-4-13-20(17)22/h1,3,5,7,9,11-12,17,20-21,23H,2,4,6,8,10,13-15H2/t17-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=85.9015 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.453 g/mol
• logS: -4.82975
• SlogP: 4.6233
• Reactive groups: 0

Topological Properties

• Globularity: 0.110551
• Sterimol/B1: 2.40634
• Sterimol/B2: 3.14092
• Sterimol/B3: 5.68686
• Sterimol/B4: 6.67145
• Sterimol/L: 15.0074

Surface and Volume Properties

• Accessible surface: 562.039
• Positive charged surface: 372.486
• Negative charged surface: 179.614
• Volume: 325
• Hydrophobic surface: 526.321
• Hydrophilic surface: 35.718

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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