MMsINC Database Search


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MMsINC code: MMs01113358

Type: Neutral
Formula: C₂₄H₂₂N₂O₂

SMILES:

O(Cc1cc2c(cc1)cccc2)c1ccc(cc1)\C=C(/C(=O)NC(C)C)\C#N

InChI:

InChI=1/C24H22N2O2/c1-17(2)26-24(27)22(15-25)13-18-8-11-23(12-9-18)28-16-19-7-10-20-5-3-4-6-21(20)14-19/h3-14,17H,16H2,1-2H3,(H,26,27)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2286 kcal/mol

Physical Properties
Molecular Weight: 370.452 g/mol	logS: -6.77437	SlogP: 5.11678	Reactive groups: 0

Topological Properties
Globularity: 0.0336105	Sterimol/B1: 2.32994	Sterimol/B2: 3.48121	Sterimol/B3: 4.78264
Sterimol/B4: 4.78282	Sterimol/L: 22.6296

Surface and Volume Properties
Accessible surface: 687.468	Positive charged surface: 387.277	Negative charged surface: 290.491	Volume: 378.5
Hydrophobic surface: 544.026	Hydrophilic surface: 143.442

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

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Ions/Tautomers related molecules: no related molecules available.