MMsINC Database Search


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MMsINC code: MMs02278125

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

Oc1ccc(Nc2cc3c4c(n(c3cc2)CC)cccc4)cc1

InChI:

InChI=1/C20H18N2O/c1-2-22-19-6-4-3-5-17(19)18-13-15(9-12-20(18)22)21-14-7-10-16(23)11-8-14/h3-13,21,23H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1874 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -5.00105	SlogP: 5.53	Reactive groups: 0

Topological Properties
Globularity: 0.0424261	Sterimol/B1: 2.54098	Sterimol/B2: 3.49491	Sterimol/B3: 3.74884
Sterimol/B4: 7.6937	Sterimol/L: 15.4672

Surface and Volume Properties
Accessible surface: 553.489	Positive charged surface: 323.48	Negative charged surface: 219.426	Volume: 303.875
Hydrophobic surface: 458.426	Hydrophilic surface: 95.063

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.