MMsINC Database Search


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MMsINC code: MMs01926545

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1)CN(C(=O)CCC)c1cc(ccc1)C

InChI:

InChI=1/C21H22N2O2/c1-3-7-21(25)23(17-9-6-8-15(2)12-17)14-16-13-20(24)22-19-11-5-4-10-18(16)19/h4-6,8-13H,3,7,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4293 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.31349	SlogP: 4.16382	Reactive groups: 0

Topological Properties
Globularity: 0.145298	Sterimol/B1: 2.24147	Sterimol/B2: 2.45199	Sterimol/B3: 5.65401
Sterimol/B4: 8.7396	Sterimol/L: 14.2896

Surface and Volume Properties
Accessible surface: 585.145	Positive charged surface: 359.563	Negative charged surface: 225.582	Volume: 336.375
Hydrophobic surface: 463.299	Hydrophilic surface: 121.846

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.