MMsINC Database Search


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MMsINC code: MMs02326277

Type: Tautomer
Formula: C₁₂H₁₅N

SMILES:

NC1CC=CCC1c1ccccc1

InChI:

InChI=1/C12H15N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-7,11-12H,8-9,13H2/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9297 kcal/mol

Physical Properties
Molecular Weight: 173.259 g/mol	logS: -1.40433	SlogP: 2.4475	Reactive groups: 0

Topological Properties
Globularity: 0.185675	Sterimol/B1: 3.47223	Sterimol/B2: 3.48502	Sterimol/B3: 3.73853
Sterimol/B4: 4.04708	Sterimol/L: 12.0564

Surface and Volume Properties
Accessible surface: 383.09	Positive charged surface: 251.909	Negative charged surface: 131.181	Volume: 189.25
Hydrophobic surface: 317.582	Hydrophilic surface: 65.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02326276
NCID-ZINC01695254