MMsINC Database Search


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MMsINC code: MMs01849129

Type: Tautomer
Formula: C₁₁H₁₅N

SMILES:

N1(CC(CC1)c1ccccc1)C

InChI:

InChI=1/C11H15N/c1-12-8-7-11(9-12)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.476 kcal/mol

Physical Properties
Molecular Weight: 161.248 g/mol	logS: -1.54297	SlogP: 2.1057	Reactive groups: 0

Topological Properties
Globularity: 0.159521	Sterimol/B1: 2.77566	Sterimol/B2: 3.26506	Sterimol/B3: 4.20399
Sterimol/B4: 4.37077	Sterimol/L: 11.8762

Surface and Volume Properties
Accessible surface: 373.911	Positive charged surface: 280.039	Negative charged surface: 93.8718	Volume: 182.75
Hydrophobic surface: 369.056	Hydrophilic surface: 4.855

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01849128
IBS-ZINC02391295