MMsINC Database Search


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MMsINC code: MMs00249066

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1Nc2cc(C)c(cc2C=C1CN(C(=O)c1ccccc1)CCO)C

InChI:

InChI=1/C21H22N2O3/c1-14-10-17-12-18(20(25)22-19(17)11-15(14)2)13-23(8-9-24)21(26)16-6-4-3-5-7-16/h3-7,10-12,24H,8-9,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.393 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.80456	SlogP: 2.77364	Reactive groups: 0

Topological Properties
Globularity: 0.0992119	Sterimol/B1: 2.56536	Sterimol/B2: 3.19897	Sterimol/B3: 5.38328
Sterimol/B4: 6.89267	Sterimol/L: 16.1559

Surface and Volume Properties
Accessible surface: 600.966	Positive charged surface: 394.879	Negative charged surface: 206.088	Volume: 342
Hydrophobic surface: 482.739	Hydrophilic surface: 118.227

Pharmacophoric Properties
Hydrogen bond donors: 2	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.