MMsINC Database Search


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MMsINC code: MMs03377631

Type: Neutral
Formula: C₁₅H₁₈N₂

SMILES:

NCc1ccc(cc1)-c1ccccc1CCN

InChI:

InChI=1/C15H18N2/c16-10-9-13-3-1-2-4-15(13)14-7-5-12(11-17)6-8-14/h1-8H,9-11,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4165 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -3.20257	SlogP: 2.57987	Reactive groups: 0

Topological Properties
Globularity: 0.105748	Sterimol/B1: 3.38021	Sterimol/B2: 3.4954	Sterimol/B3: 3.59846
Sterimol/B4: 7.11878	Sterimol/L: 13.9179

Surface and Volume Properties
Accessible surface: 475.494	Positive charged surface: 328.162	Negative charged surface: 144.807	Volume: 243.75
Hydrophobic surface: 333.955	Hydrophilic surface: 141.539

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03377632
PUBCHEM-ZINC05764172