MMsINC Database Search


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MMsINC code: MMs03635399

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

n1(c2c(cccc2)cc1)C(C)C

InChI:

InChI=1/C11H13N/c1-9(2)12-8-7-10-5-3-4-6-11(10)12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7085 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -2.22321	SlogP: 3.3177	Reactive groups: 0

Topological Properties
Globularity: 0.124698	Sterimol/B1: 2.37262	Sterimol/B2: 3.68003	Sterimol/B3: 4.87656
Sterimol/B4: 4.97986	Sterimol/L: 11.0134

Surface and Volume Properties
Accessible surface: 370.681	Positive charged surface: 217.71	Negative charged surface: 147.352	Volume: 177.125
Hydrophobic surface: 319.742	Hydrophilic surface: 50.939

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

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

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Ions/Tautomers related molecules: no related molecules available.