MMsINC Database Search


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MMsINC code: MMs02879609

Type: Neutral
Formula: C₁₅H₁₈N₂

SMILES:

N(C(CNc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C15H18N2/c1-13(17-15-10-6-3-7-11-15)12-16-14-8-4-2-5-9-14/h2-11,13,16-17H,12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0539 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -3.09935	SlogP: 3.5991	Reactive groups: 0

Topological Properties
Globularity: 0.0617216	Sterimol/B1: 2.25777	Sterimol/B2: 3.23191	Sterimol/B3: 3.73544
Sterimol/B4: 7.05453	Sterimol/L: 15.4099

Surface and Volume Properties
Accessible surface: 488.762	Positive charged surface: 298.044	Negative charged surface: 190.718	Volume: 247.5
Hydrophobic surface: 445.308	Hydrophilic surface: 43.454

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.