MMsINC Database Search


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MMsINC code: MMs03371759

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

NCc1ccc(cc1)-c1ccccc1C

InChI:

InChI=1/C14H15N/c1-11-4-2-3-5-14(11)13-8-6-12(10-15)7-9-13/h2-9H,10,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8363 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -3.9501	SlogP: 3.38712	Reactive groups: 0

Topological Properties
Globularity: 0.0613038	Sterimol/B1: 2.0712	Sterimol/B2: 2.60371	Sterimol/B3: 3.41729
Sterimol/B4: 6.29375	Sterimol/L: 13.9723

Surface and Volume Properties
Accessible surface: 429.721	Positive charged surface: 273.171	Negative charged surface: 153.874	Volume: 219.125
Hydrophobic surface: 355.134	Hydrophilic surface: 74.587

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

MMs03371760
PUBCHEM-ZINC05752985