MMsINC Database Search


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MMsINC code: MMs00933577

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O1CCN(CC1)c1c2cc(ccc2ncc1C(=O)c1ccccc1)C

InChI:

InChI=1/C21H20N2O2/c1-15-7-8-19-17(13-15)20(23-9-11-25-12-10-23)18(14-22-19)21(24)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)=203.219 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.73904	SlogP: 3.61082	Reactive groups: 0

Topological Properties
Globularity: 0.173813	Sterimol/B1: 3.07929	Sterimol/B2: 4.35334	Sterimol/B3: 5.40961
Sterimol/B4: 5.62053	Sterimol/L: 15.0557

Surface and Volume Properties
Accessible surface: 547.345	Positive charged surface: 364.835	Negative charged surface: 178.988	Volume: 325.375
Hydrophobic surface: 489.63	Hydrophilic surface: 57.715

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.