MMsINC Database Search


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MMsINC code: MMs00911172

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(C2=C(CCCC2)C(=C1)c1ccccc1)CC(=O)NC1CC1

InChI:

InChI=1/C20H22N2O2/c23-19(21-15-10-11-15)13-22-18-9-5-4-8-16(18)17(12-20(22)24)14-6-2-1-3-7-14/h1-3,6-7,12,15H,4-5,8-11,13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0563 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.02485	SlogP: 3.0189	Reactive groups: 0

Topological Properties
Globularity: 0.0897304	Sterimol/B1: 3.39605	Sterimol/B2: 3.59524	Sterimol/B3: 4.45134
Sterimol/B4: 6.35121	Sterimol/L: 17.1229

Surface and Volume Properties
Accessible surface: 588.506	Positive charged surface: 375.749	Negative charged surface: 212.757	Volume: 323.75
Hydrophobic surface: 466.01	Hydrophilic surface: 122.496

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.