MMsINC Database Search


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MMsINC code: MMs00130460

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C)CCc1ccccc1)cc(cc2)C

InChI:

InChI=1/C21H22N2O2/c1-15-8-9-20-18(12-15)13-19(21(25)22-20)14-23(16(2)24)11-10-17-6-4-3-5-7-17/h3-9,12-13H,10-11,14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.106 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.60201	SlogP: 3.42169	Reactive groups: 0

Topological Properties
Globularity: 0.0635669	Sterimol/B1: 3.04621	Sterimol/B2: 4.55673	Sterimol/B3: 5.04961
Sterimol/B4: 5.11026	Sterimol/L: 17.8501

Surface and Volume Properties
Accessible surface: 599.569	Positive charged surface: 362.083	Negative charged surface: 237.486	Volume: 338.375
Hydrophobic surface: 510.269	Hydrophilic surface: 89.3

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.