MMsINC Database Search


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MMsINC code: MMs00087002

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n1c2c(cccc2C)c(Nc2ccccc2C)cc1C

InChI:

InChI=1/C18H18N2/c1-12-7-4-5-10-16(12)20-17-11-14(3)19-18-13(2)8-6-9-15(17)18/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)=95.7516 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -4.22807	SlogP: 4.90366	Reactive groups: 0

Topological Properties
Globularity: 0.0694861	Sterimol/B1: 2.38924	Sterimol/B2: 3.29946	Sterimol/B3: 4.37479
Sterimol/B4: 7.41504	Sterimol/L: 14.2073

Surface and Volume Properties
Accessible surface: 509.19	Positive charged surface: 305.3	Negative charged surface: 198.298	Volume: 276.75
Hydrophobic surface: 494.813	Hydrophilic surface: 14.377

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.