MMsINC Database Search


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MMsINC code: MMs00597123

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C(Nc1ccccc1C(=O)N(CC=C)CC=C)c1ccccc1C

InChI:

InChI=1/C21H22N2O2/c1-4-14-23(15-5-2)21(25)18-12-8-9-13-19(18)22-20(24)17-11-7-6-10-16(17)3/h4-13H,1-2,14-15H2,3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.422 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.86139	SlogP: 4.06152	Reactive groups: 0

Topological Properties
Globularity: 0.12468	Sterimol/B1: 3.59282	Sterimol/B2: 5.33822	Sterimol/B3: 6.00672
Sterimol/B4: 6.31118	Sterimol/L: 15.8655

Surface and Volume Properties
Accessible surface: 613.879	Positive charged surface: 347.453	Negative charged surface: 266.426	Volume: 343.5
Hydrophobic surface: 475.949	Hydrophilic surface: 137.93

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.