MMsINC Database Search


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MMsINC code: MMs00129030

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(Nc1cc(ccc1)C)c1c2c(nc(CC)c1C)cccc2

InChI:

InChI=1/C20H20N2O/c1-4-17-14(3)19(16-10-5-6-11-18(16)22-17)20(23)21-15-9-7-8-13(2)12-15/h5-12H,4H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6062 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.09296	SlogP: 4.66631	Reactive groups: 0

Topological Properties
Globularity: 0.0868811	Sterimol/B1: 2.36038	Sterimol/B2: 2.43643	Sterimol/B3: 5.17169
Sterimol/B4: 8.79028	Sterimol/L: 14.9542

Surface and Volume Properties
Accessible surface: 576.961	Positive charged surface: 333.766	Negative charged surface: 238.53	Volume: 312.375
Hydrophobic surface: 507.392	Hydrophilic surface: 69.569

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.