MMsINC Database Search


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MMsINC code: MMs00926082

Type: Tautomer
Formula: C₁₃H₁₅N

SMILES:

N12CC(C(CC1)C=C2)c1ccccc1

InChI:

InChI=1/C13H15N/c1-2-4-11(5-3-1)13-10-14-8-6-12(13)7-9-14/h1-6,8,12-13H,7,9-10H2/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.247 kcal/mol

Physical Properties
Molecular Weight: 185.27 g/mol	logS: -1.72086	SlogP: 2.6194	Reactive groups: 0

Topological Properties
Globularity: 0.178469	Sterimol/B1: 3.47148	Sterimol/B2: 3.63523	Sterimol/B3: 3.93887
Sterimol/B4: 4.29601	Sterimol/L: 11.7856

Surface and Volume Properties
Accessible surface: 381.639	Positive charged surface: 261.869	Negative charged surface: 119.77	Volume: 197.875
Hydrophobic surface: 339.092	Hydrophilic surface: 42.547

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00926081
CHEMDIV-ZINC04101142