MMsINC Database Search


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MMsINC code: MMs02011180

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C(C(=O)N(Cc1ccccc1)CC)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C21H22N2O2/c1-4-23(14-16-10-6-5-7-11-16)21(25)20(24)19-15(2)22(3)18-13-9-8-12-17(18)19/h5-13H,4,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9763 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.34878	SlogP: 4.34372	Reactive groups: 0

Topological Properties
Globularity: 0.11586	Sterimol/B1: 2.50629	Sterimol/B2: 4.75475	Sterimol/B3: 5.68634
Sterimol/B4: 6.56079	Sterimol/L: 16.1656

Surface and Volume Properties
Accessible surface: 580.044	Positive charged surface: 351.802	Negative charged surface: 225.884	Volume: 344.25
Hydrophobic surface: 507.917	Hydrophilic surface: 72.127

Pharmacophoric Properties
Hydrogen bond donors: 0	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.