NCID-ZINC01669612

MMsINC code: MMs02305678

• Type: Neutral
• Formula: C₂₀H₂₅NO
• SMILES: Oc1ccc(cc1C(N)Cc1ccccc1)C1CCCCC1
• InChI: InChI=1/C20H25NO/c21-19(13-15-7-3-1-4-8-15)18-14-17(11-12-20(18)22)16-9-5-2-6-10-16/h1,3-4,7-8,11-12,14,16,19,22H,2,5-6,9-10,13,21H2/t19-/m1/s1

Potential Energy
Epot(MMFF94)=67.9149 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 295.426 g/mol
• logS: -5.4652
• SlogP: 4.77787
• Reactive groups: 0

Topological Properties

• Globularity: 0.0547365
• Sterimol/B1: 3.47569
• Sterimol/B2: 3.62762
• Sterimol/B3: 3.7208
• Sterimol/B4: 6.41339
• Sterimol/L: 17.3736

Surface and Volume Properties

• Accessible surface: 565.911
• Positive charged surface: 378.707
• Negative charged surface: 187.204
• Volume: 315.875
• Hydrophobic surface: 491.156
• Hydrophilic surface: 74.755

Pharmacophoric Properties

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