MMsINC Database Search


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MMsINC code: MMs00285780

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

O=C(Nc1ccc(cc1)C(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H19NO/c1-14(2)15-9-11-19(12-10-15)21-20(22)18-8-7-16-5-3-4-6-17(16)13-18/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)=84.5479 kcal/mol

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

Topological Properties
Globularity: 0.0240456	Sterimol/B1: 2.51034	Sterimol/B2: 3.0137	Sterimol/B3: 4.22813
Sterimol/B4: 5.41121	Sterimol/L: 18.4887

Surface and Volume Properties
Accessible surface: 561.188	Positive charged surface: 320.328	Negative charged surface: 230.873	Volume: 299.5
Hydrophobic surface: 484.425	Hydrophilic surface: 76.763

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.