MMsINC Database Search


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MMsINC code: MMs00599113

Type: Neutral
Formula: C₁₅H₁₈N₂

SMILES:

n1cc(ccc1C)CCNc1ccc(cc1)C

InChI:

InChI=1/C15H18N2/c1-12-3-7-15(8-4-12)16-10-9-14-6-5-13(2)17-11-14/h3-8,11,16H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7776 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -2.53988	SlogP: 3.35301	Reactive groups: 0

Topological Properties
Globularity: 0.0418007	Sterimol/B1: 2.5397	Sterimol/B2: 3.55238	Sterimol/B3: 3.68696
Sterimol/B4: 5.35867	Sterimol/L: 16.8697

Surface and Volume Properties
Accessible surface: 498.972	Positive charged surface: 327.698	Negative charged surface: 171.274	Volume: 249.5
Hydrophobic surface: 466.388	Hydrophilic surface: 32.584

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.