ENAMINE-ZINC05442805

MMsINC code: MMs01612752

• Type: Neutral
• Formula: C₂₀H₂₃NO
• SMILES: O=C(NC1CCCc2c1cccc2)Cc1cc(C)c(cc1)C
• InChI: InChI=1/C20H23NO/c1-14-10-11-16(12-15(14)2)13-20(22)21-19-9-5-7-17-6-3-4-8-18(17)19/h3-4,6,8,10-12,19H,5,7,9,13H2,1-2H3,(H,21,22)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=76.2032 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.41 g/mol
• logS: -5.20908
• SlogP: 4.13518
• Reactive groups: 0

Topological Properties

• Globularity: 0.0546905
• Sterimol/B1: 2.563
• Sterimol/B2: 4.30432
• Sterimol/B3: 4.62175
• Sterimol/B4: 5.69899
• Sterimol/L: 15.8101

Surface and Volume Properties

• Accessible surface: 562.49
• Positive charged surface: 367.036
• Negative charged surface: 195.454
• Volume: 310
• Hydrophobic surface: 531.394
• Hydrophilic surface: 31.096

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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