MMsINC Database Search


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MMsINC code: MMs01084644

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n1c2c(cc(cc2)C)c(cc1Nc1ccccc1C)C

InChI:

InChI=1/C18H18N2/c1-12-8-9-17-15(10-12)14(3)11-18(20-17)19-16-7-5-4-6-13(16)2/h4-11H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1618 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -5.01331	SlogP: 4.90366	Reactive groups: 0

Topological Properties
Globularity: 0.0261115	Sterimol/B1: 2.66013	Sterimol/B2: 3.17824	Sterimol/B3: 3.37425
Sterimol/B4: 6.70374	Sterimol/L: 14.8917

Surface and Volume Properties
Accessible surface: 515.596	Positive charged surface: 304.968	Negative charged surface: 205.318	Volume: 276.625
Hydrophobic surface: 488.807	Hydrophilic surface: 26.789

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.