MMsINC Database Search


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MMsINC code: MMs01671360

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)C)c1cc(nc2c1cccc2)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9369 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.13426	SlogP: 4.91892	Reactive groups: 0

Topological Properties
Globularity: 0.043264	Sterimol/B1: 3.18763	Sterimol/B2: 3.64235	Sterimol/B3: 5.41824
Sterimol/B4: 6.58448	Sterimol/L: 15.4656

Surface and Volume Properties
Accessible surface: 579.046	Positive charged surface: 350.223	Negative charged surface: 223.84	Volume: 313.25
Hydrophobic surface: 496.255	Hydrophilic surface: 82.791

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.