MMsINC Database Search


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MMsINC code: MMs00128948

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(NCc1ccccc1)c1c2c(nc(CC)c1C)cccc2

InChI:

InChI=1/C20H20N2O/c1-3-17-14(2)19(16-11-7-8-12-18(16)22-17)20(23)21-13-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0654 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.56308	SlogP: 4.30199	Reactive groups: 0

Topological Properties
Globularity: 0.122856	Sterimol/B1: 2.30589	Sterimol/B2: 2.41687	Sterimol/B3: 5.9033
Sterimol/B4: 9.08776	Sterimol/L: 14.3537

Surface and Volume Properties
Accessible surface: 584.501	Positive charged surface: 335.244	Negative charged surface: 243.612	Volume: 313.625
Hydrophobic surface: 506.418	Hydrophilic surface: 78.083

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.