MMsINC Database Search


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MMsINC code: MMs00847384

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(NC(C)C)c1c2c(nc(-c3ccccc3)c1CC)cccc2

InChI:

InChI=1/C21H22N2O/c1-4-16-19(21(24)22-14(2)3)17-12-8-9-13-18(17)23-20(16)15-10-6-5-7-11-15/h5-14H,4H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0133 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.84484	SlogP: 4.60237	Reactive groups: 0

Topological Properties
Globularity: 0.0858505	Sterimol/B1: 2.55423	Sterimol/B2: 2.77079	Sterimol/B3: 4.36949
Sterimol/B4: 9.47913	Sterimol/L: 15.3536

Surface and Volume Properties
Accessible surface: 568.76	Positive charged surface: 336.139	Negative charged surface: 226.647	Volume: 330.625
Hydrophobic surface: 468.661	Hydrophilic surface: 100.099

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.