MMsINC Database Search


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MMsINC code: MMs03371764

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

NCc1ccccc1-c1ccccc1C

InChI:

InChI=1/C14H15N/c1-11-6-2-4-8-13(11)14-9-5-3-7-12(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)=52.4818 kcal/mol

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

Topological Properties
Globularity: 0.303191	Sterimol/B1: 2.36577	Sterimol/B2: 2.66908	Sterimol/B3: 5.59316
Sterimol/B4: 5.80302	Sterimol/L: 12.118

Surface and Volume Properties
Accessible surface: 416.886	Positive charged surface: 271.589	Negative charged surface: 144.758	Volume: 216.25
Hydrophobic surface: 357.297	Hydrophilic surface: 59.589

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

MMs03371765
PUBCHEM-ZINC05753012