MMsINC Database Search


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MMsINC code: MMs01269777

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(Nc1ccccc1C(C)C)c1cc(nc2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.198 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.44771	SlogP: 4.91892	Reactive groups: 0

Topological Properties
Globularity: 0.0560939	Sterimol/B1: 1.98385	Sterimol/B2: 2.53095	Sterimol/B3: 4.54222
Sterimol/B4: 9.13729	Sterimol/L: 14.5569

Surface and Volume Properties
Accessible surface: 565.324	Positive charged surface: 336.237	Negative charged surface: 224.441	Volume: 309.875
Hydrophobic surface: 488.057	Hydrophilic surface: 77.267

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.