MMsINC Database Search


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MMsINC code: MMs02326281

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)=40.7554 kcal/mol

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

Topological Properties
Globularity: 0.186858	Sterimol/B1: 3.53422	Sterimol/B2: 3.78729	Sterimol/B3: 3.98495
Sterimol/B4: 4.3671	Sterimol/L: 12.0846

Surface and Volume Properties
Accessible surface: 385.628	Positive charged surface: 252.983	Negative charged surface: 132.645	Volume: 191.125
Hydrophobic surface: 306.433	Hydrophilic surface: 79.195

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:

MMs02326280
NCID-ZINC01695256