MMsINC Database Search


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MMsINC code: MMs03371761

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

NCc1cc(ccc1)-c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4901 kcal/mol

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

Topological Properties
Globularity: 0.0883553	Sterimol/B1: 2.36998	Sterimol/B2: 2.54274	Sterimol/B3: 3.9711
Sterimol/B4: 6.46439	Sterimol/L: 12.5844

Surface and Volume Properties
Accessible surface: 429.535	Positive charged surface: 273.566	Negative charged surface: 153.653	Volume: 217.25
Hydrophobic surface: 355.832	Hydrophilic surface: 73.703

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

MMs03371762
PUBCHEM-ZINC05753000