MMsINC Database Search


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MMsINC code: MMs02688336

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O1CCN(CC1)C(=O)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C21H20N2O2/c1-15-5-4-6-16(13-15)20-14-18(17-7-2-3-8-19(17)22-20)21(24)23-9-11-25-12-10-23/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)=112.47 kcal/mol

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

Topological Properties
Globularity: 0.0629644	Sterimol/B1: 3.52983	Sterimol/B2: 4.11018	Sterimol/B3: 5.0666
Sterimol/B4: 7.29694	Sterimol/L: 15.8488

Surface and Volume Properties
Accessible surface: 584.432	Positive charged surface: 374.137	Negative charged surface: 201.391	Volume: 327.75
Hydrophobic surface: 524.93	Hydrophilic surface: 59.502

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.