MMsINC Database Search


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MMsINC code: MMs01268635

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H20N2O/c1-20(2,3)15-11-9-14(10-12-15)19(23)22-18-8-4-7-17-16(18)6-5-13-21-17/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)=108.939 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.96299	SlogP: 4.7846	Reactive groups: 0

Topological Properties
Globularity: 0.0328521	Sterimol/B1: 2.09977	Sterimol/B2: 4.7911	Sterimol/B3: 4.89899
Sterimol/B4: 5.06147	Sterimol/L: 16.4007

Surface and Volume Properties
Accessible surface: 560.562	Positive charged surface: 336.646	Negative charged surface: 218.737	Volume: 311.375
Hydrophobic surface: 454.499	Hydrophilic surface: 106.063

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.