MMsINC Database Search


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MMsINC code: MMs02350537

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

O=C(C)c1cc(nc2c1cc(cc2C)C)-c1ccc(cc1)C

InChI:

InChI=1/C20H19NO/c1-12-5-7-16(8-6-12)19-11-17(15(4)22)18-10-13(2)9-14(3)20(18)21-19/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1675 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -5.78918	SlogP: 5.02966	Reactive groups: 0

Topological Properties
Globularity: 0.0111845	Sterimol/B1: 2.14943	Sterimol/B2: 2.51794	Sterimol/B3: 4.93051
Sterimol/B4: 7.09548	Sterimol/L: 16.0296

Surface and Volume Properties
Accessible surface: 552.916	Positive charged surface: 311.146	Negative charged surface: 231.15	Volume: 299.5
Hydrophobic surface: 503.4	Hydrophilic surface: 49.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.