MMsINC Database Search


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MMsINC code: MMs02323167

Type: Neutral
Formula: C₁₀H₁₃N

SMILES:

N1c2c(cccc2)C(C)C1C

InChI:

InChI=1/C10H13N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-8,11H,1-2H3/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1632 kcal/mol

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -1.89419	SlogP: 2.6041	Reactive groups: 0

Topological Properties
Globularity: 0.102202	Sterimol/B1: 2.45257	Sterimol/B2: 2.49513	Sterimol/B3: 3.53834
Sterimol/B4: 5.57251	Sterimol/L: 10.419

Surface and Volume Properties
Accessible surface: 346.515	Positive charged surface: 233.073	Negative charged surface: 113.443	Volume: 162.125
Hydrophobic surface: 282.092	Hydrophilic surface: 64.423

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.