MMsINC Database Search


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MMsINC code: MMs01189627

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

o1cccc1CN(C(C)c1ccccc1)C(=O)CCc1cccnc1

InChI:

InChI=1/C21H22N2O2/c1-17(19-8-3-2-4-9-19)23(16-20-10-6-14-25-20)21(24)12-11-18-7-5-13-22-15-18/h2-10,13-15,17H,11-12,16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.702 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -3.72485	SlogP: 4.75907	Reactive groups: 0

Topological Properties
Globularity: 0.0856278	Sterimol/B1: 2.76681	Sterimol/B2: 4.15998	Sterimol/B3: 5.19735
Sterimol/B4: 6.63275	Sterimol/L: 16.6385

Surface and Volume Properties
Accessible surface: 597.171	Positive charged surface: 351.222	Negative charged surface: 245.949	Volume: 338
Hydrophobic surface: 532.384	Hydrophilic surface: 64.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.