MMsINC Database Search


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MMsINC code: MMs02224742

Type: Neutral
Formula: C₂₁H₁₇NO

SMILES:

OC(Cc1cc(ccc1)C#N)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17NO/c22-16-18-9-7-8-17(14-18)15-21(23,19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-14,23H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8009 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -5.1041	SlogP: 4.34835	Reactive groups: 0

Topological Properties
Globularity: 0.215863	Sterimol/B1: 3.55198	Sterimol/B2: 4.22408	Sterimol/B3: 4.55709
Sterimol/B4: 6.41175	Sterimol/L: 14.695

Surface and Volume Properties
Accessible surface: 534.456	Positive charged surface: 290.138	Negative charged surface: 244.317	Volume: 310.375
Hydrophobic surface: 440.431	Hydrophilic surface: 94.025

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.