MMsINC Database Search


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MMsINC code: MMs01298756

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n1c2c(cccc2)c(cc1N(CC)c1ccccc1)C

InChI:

InChI=1/C18H18N2/c1-3-20(15-9-5-4-6-10-15)18-13-14(2)16-11-7-8-12-17(16)19-18/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0634 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -4.83708	SlogP: 4.70122	Reactive groups: 0

Topological Properties
Globularity: 0.0900096	Sterimol/B1: 2.52629	Sterimol/B2: 2.8643	Sterimol/B3: 4.46523
Sterimol/B4: 8.43885	Sterimol/L: 13.329

Surface and Volume Properties
Accessible surface: 516.757	Positive charged surface: 311.532	Negative charged surface: 199.385	Volume: 280.5
Hydrophobic surface: 476.182	Hydrophilic surface: 40.575

Pharmacophoric Properties
Hydrogen bond donors: 0	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.