MMsINC Database Search


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MMsINC code: MMs03367739

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

NCc1ccccc1-c1ccc(cc1)C

InChI:

InChI=1/C14H15N/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)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)=55.7458 kcal/mol

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

Topological Properties
Globularity: 0.107757	Sterimol/B1: 3.29507	Sterimol/B2: 3.35694	Sterimol/B3: 4.22933
Sterimol/B4: 4.51756	Sterimol/L: 13.034

Surface and Volume Properties
Accessible surface: 425.947	Positive charged surface: 276.032	Negative charged surface: 147.072	Volume: 217.5
Hydrophobic surface: 363.465	Hydrophilic surface: 62.482

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

MMs03367740
PUBCHEM-ZINC05739608