MMsINC Database Search


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MMsINC code: MMs03376764

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

NCc1ccc(cc1)-c1ccc(cc1)CN

InChI:

InChI=1/C14H16N2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H,9-10,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0907 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -3.1411	SlogP: 2.8038	Reactive groups: 0

Topological Properties
Globularity: 0.0301127	Sterimol/B1: 2.09796	Sterimol/B2: 2.53476	Sterimol/B3: 3.40038
Sterimol/B4: 4.82698	Sterimol/L: 15.643

Surface and Volume Properties
Accessible surface: 458.123	Positive charged surface: 296.005	Negative charged surface: 151.047	Volume: 226.5
Hydrophobic surface: 311.825	Hydrophilic surface: 146.298

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

MMs03376765
PUBCHEM-ZINC05763419