MMsINC Database Search


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MMsINC code: MMs01251445

Type: Tautomer
Formula: C₁₄H₁₅N

SMILES:

NC(c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C14H15N/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10,14H,15H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8485 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -3.29162	SlogP: 3.13862	Reactive groups: 0

Topological Properties
Globularity: 0.193613	Sterimol/B1: 2.75812	Sterimol/B2: 3.71193	Sterimol/B3: 3.71454
Sterimol/B4: 5.13383	Sterimol/L: 12.7279

Surface and Volume Properties
Accessible surface: 431.846	Positive charged surface: 250.25	Negative charged surface: 181.596	Volume: 216.375
Hydrophobic surface: 380.756	Hydrophilic surface: 51.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01251444
ENAMINE-ZINC02504661