MMsINC Database Search


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MMsINC code: MMs03360970

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

O=C(Nc1cc2c(cc1)cccc2)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H19NO/c1-14(2)15-7-9-17(10-8-15)20(22)21-19-12-11-16-5-3-4-6-18(16)13-19/h3-14H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9597 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -6.73711	SlogP: 5.2155	Reactive groups: 0

Topological Properties
Globularity: 0.0271726	Sterimol/B1: 2.01163	Sterimol/B2: 3.70932	Sterimol/B3: 4.72284
Sterimol/B4: 4.75128	Sterimol/L: 18.3993

Surface and Volume Properties
Accessible surface: 557.616	Positive charged surface: 318.519	Negative charged surface: 228.181	Volume: 300.75
Hydrophobic surface: 481.787	Hydrophilic surface: 75.829

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.