MMsINC Database Search


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MMsINC code: MMs01866398

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O1c2c(CC1C)cc(cc2)\C=C(/C(=O)NCCc1ccccc1)\C#N

InChI:

InChI=1/C21H20N2O2/c1-15-11-18-12-17(7-8-20(18)25-15)13-19(14-22)21(24)23-10-9-16-5-3-2-4-6-16/h2-8,12-13,15H,9-11H2,1H3,(H,23,24)/b19-13-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0784 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.81462	SlogP: 3.27582	Reactive groups: 0

Topological Properties
Globularity: 0.0595526	Sterimol/B1: 3.00257	Sterimol/B2: 3.13221	Sterimol/B3: 4.369
Sterimol/B4: 8.83788	Sterimol/L: 17.6422

Surface and Volume Properties
Accessible surface: 630.422	Positive charged surface: 388.247	Negative charged surface: 242.174	Volume: 334.375
Hydrophobic surface: 492.562	Hydrophilic surface: 137.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.