MMsINC Database Search


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MMsINC code: MMs00586391

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O1CCN(CC1)C(=O)c1cc(nc2c1cc(cc2)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.225 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -5.17414	SlogP: 3.68262	Reactive groups: 0

Topological Properties
Globularity: 0.0776685	Sterimol/B1: 2.92969	Sterimol/B2: 3.7143	Sterimol/B3: 3.95326
Sterimol/B4: 9.40393	Sterimol/L: 14.3796

Surface and Volume Properties
Accessible surface: 580.275	Positive charged surface: 372.121	Negative charged surface: 199.77	Volume: 326
Hydrophobic surface: 523.225	Hydrophilic surface: 57.05

Pharmacophoric Properties
Hydrogen bond donors: 0	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.