NCID-ZINC05410152

MMsINC code: MMs02459897

• Type: Neutral
• Formula: C₂₁H₃₁NO₂
• SMILES: O(C)c1cc2CCC3C4CCC(O)(CCN)C4(CCC3c2cc1)C
• InChI: InChI=1/C21H31NO2/c1-20-9-7-17-16-6-4-15(24-2)13-14(16)3-5-18(17)19(20)8-10-21(20,23)11-12-22/h4,6,13,17-19,23H,3,5,7-12,22H2,1-2H3/t17-,18-,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=114.186 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.484 g/mol
• logS: -4.52385
• SlogP: 3.63117
• Reactive groups: 0

Topological Properties

• Globularity: 0.0831876
• Sterimol/B1: 1.969
• Sterimol/B2: 4.56438
• Sterimol/B3: 4.62211
• Sterimol/B4: 5.77815
• Sterimol/L: 17.6536

Surface and Volume Properties

• Accessible surface: 567.099
• Positive charged surface: 438.448
• Negative charged surface: 128.651
• Volume: 341.125
• Hydrophobic surface: 444.986
• Hydrophilic surface: 122.113

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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