MMsINC Database Search


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MMsINC code: MMs00129033

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(Nc1ccccc1C)c1c2c(nc(CC)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9268 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.77951	SlogP: 4.66631	Reactive groups: 0

Topological Properties
Globularity: 0.130834	Sterimol/B1: 2.3713	Sterimol/B2: 3.01815	Sterimol/B3: 5.16368
Sterimol/B4: 8.78098	Sterimol/L: 14.4201

Surface and Volume Properties
Accessible surface: 560.326	Positive charged surface: 323.59	Negative charged surface: 231.93	Volume: 311.875
Hydrophobic surface: 499.678	Hydrophilic surface: 60.648

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.