MMsINC Database Search


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MMsINC code: MMs01126520

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

o1cccc1CN(CCc1ccccc1)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H22N2O3/c1-25-19-11-9-18(10-12-19)22-21(24)23(16-20-8-5-15-26-20)14-13-17-6-3-2-4-7-17/h2-12,15H,13-14,16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6455 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.72142	SlogP: 4.83137	Reactive groups: 0

Topological Properties
Globularity: 0.0636062	Sterimol/B1: 3.48863	Sterimol/B2: 3.72023	Sterimol/B3: 3.94189
Sterimol/B4: 8.77247	Sterimol/L: 18.4886

Surface and Volume Properties
Accessible surface: 644.416	Positive charged surface: 391.079	Negative charged surface: 253.337	Volume: 350.625
Hydrophobic surface: 599.185	Hydrophilic surface: 45.231

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.