MMsINC Database Search


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MMsINC code: MMs02366468

Type: Neutral
Formula: C₂₂H₁₇NO

SMILES:

O=C(CC(C#N)c1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H17NO/c23-16-21(18-9-5-2-6-10-18)15-22(24)20-13-11-19(12-14-20)17-7-3-1-4-8-17/h1-14,21H,15H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0554 kcal/mol

Physical Properties
Molecular Weight: 311.384 g/mol	logS: -6.07939	SlogP: 5.23378	Reactive groups: 0

Topological Properties
Globularity: 0.0296515	Sterimol/B1: 3.41674	Sterimol/B2: 3.47522	Sterimol/B3: 4.28759
Sterimol/B4: 5.59273	Sterimol/L: 18.4996

Surface and Volume Properties
Accessible surface: 590.389	Positive charged surface: 278.843	Negative charged surface: 300.474	Volume: 321.125
Hydrophobic surface: 506.292	Hydrophilic surface: 84.097

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

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Ions/Tautomers related molecules: no related molecules available.