MMsINC Database Search


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MMsINC code: MMs00608908

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n1c2c(cc(cc2C)C)c(Nc2ccccc2)cc1C

InChI:

InChI=1/C18H18N2/c1-12-9-13(2)18-16(10-12)17(11-14(3)19-18)20-15-7-5-4-6-8-15/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)=92.9343 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -4.54152	SlogP: 4.90366	Reactive groups: 0

Topological Properties
Globularity: 0.040053	Sterimol/B1: 2.13743	Sterimol/B2: 2.90855	Sterimol/B3: 3.09495
Sterimol/B4: 8.95347	Sterimol/L: 14.5328

Surface and Volume Properties
Accessible surface: 523.625	Positive charged surface: 320.291	Negative charged surface: 198.16	Volume: 276.125
Hydrophobic surface: 502.363	Hydrophilic surface: 21.262

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.