MMsINC Database Search


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MMsINC code: MMs03340730

Type: Neutral
Formula: C₁₅H₁₈N₂

SMILES:

n1ccc(cc1NCc1ccccc1C)CC

InChI:

InChI=1/C15H18N2/c1-3-13-8-9-16-15(10-13)17-11-14-7-5-4-6-12(14)2/h4-10H,3,11H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0572 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -3.46542	SlogP: 3.83089	Reactive groups: 0

Topological Properties
Globularity: 0.0970913	Sterimol/B1: 2.18347	Sterimol/B2: 3.54933	Sterimol/B3: 4.16414
Sterimol/B4: 5.83668	Sterimol/L: 14.492

Surface and Volume Properties
Accessible surface: 490.655	Positive charged surface: 324.969	Negative charged surface: 165.686	Volume: 246.75
Hydrophobic surface: 424.042	Hydrophilic surface: 66.613

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.