MMsINC Database Search


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MMsINC code: MMs03314993

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n1c2c(cccc2)c(cc1Nc1cc(ccc1C)C)C

InChI:

InChI=1/C18H18N2/c1-12-8-9-13(2)17(10-12)20-18-11-14(3)15-6-4-5-7-16(15)19-18/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)=81.5247 kcal/mol

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

Topological Properties
Globularity: 0.0518719	Sterimol/B1: 2.31256	Sterimol/B2: 2.53437	Sterimol/B3: 4.2329
Sterimol/B4: 7.61066	Sterimol/L: 13.4342

Surface and Volume Properties
Accessible surface: 506.759	Positive charged surface: 296.781	Negative charged surface: 205.118	Volume: 274.125
Hydrophobic surface: 480.42	Hydrophilic surface: 26.339

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.