MMsINC Database Search


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MMsINC code: MMs01426756

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(Cc1ccc(cc1)C#N)c1ccc(OC)cc1CC=C

InChI:

InChI=1/C18H17NO2/c1-3-4-16-11-17(20-2)9-10-18(16)21-13-15-7-5-14(12-19)6-8-15/h3,5-11H,1,4,13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6447 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.76263	SlogP: 4.14075	Reactive groups: 0

Topological Properties
Globularity: 0.0707438	Sterimol/B1: 2.2519	Sterimol/B2: 3.40954	Sterimol/B3: 3.7657
Sterimol/B4: 8.10658	Sterimol/L: 17.9753

Surface and Volume Properties
Accessible surface: 568.129	Positive charged surface: 351.527	Negative charged surface: 216.602	Volume: 288.5
Hydrophobic surface: 427.578	Hydrophilic surface: 140.551

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.