MMsINC Database Search


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MMsINC code: MMs02675426

Type: Neutral
Formula: C₁₅H₁₈N₂

SMILES:

n1ccccc1-c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C15H18N2/c1-3-17(4-2)14-10-8-13(9-11-14)15-7-5-6-12-16-15/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8568 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -3.10375	SlogP: 3.5948	Reactive groups: 0

Topological Properties
Globularity: 0.0420082	Sterimol/B1: 2.19269	Sterimol/B2: 2.39869	Sterimol/B3: 3.97749
Sterimol/B4: 6.48462	Sterimol/L: 14.1228

Surface and Volume Properties
Accessible surface: 472.269	Positive charged surface: 310.941	Negative charged surface: 156.15	Volume: 249.125
Hydrophobic surface: 400.674	Hydrophilic surface: 71.595

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.