MMsINC Database Search


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MMsINC code: MMs03377668

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

NCc1ccccc1-c1ccc(cc1)CN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9864 kcal/mol

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

Topological Properties
Globularity: 0.0946298	Sterimol/B1: 3.03561	Sterimol/B2: 3.58249	Sterimol/B3: 3.63473
Sterimol/B4: 5.43406	Sterimol/L: 13.9844

Surface and Volume Properties
Accessible surface: 444.293	Positive charged surface: 300.523	Negative charged surface: 140.99	Volume: 227.5
Hydrophobic surface: 311.192	Hydrophilic surface: 133.101

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

MMs03377669
PUBCHEM-ZINC05764196