MMsINC Database Search


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MMsINC code: MMs02845189

Type: Neutral
Formula: C₉H₁₃N

SMILES:

n1cc(cc(C)c1CC)C

InChI:

InChI=1/C9H13N/c1-4-9-8(3)5-7(2)6-10-9/h5-6H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9237 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -0.96284	SlogP: 2.26081	Reactive groups: 0

Topological Properties
Globularity: 0.086009	Sterimol/B1: 2.15126	Sterimol/B2: 2.95439	Sterimol/B3: 3.49246
Sterimol/B4: 5.08809	Sterimol/L: 10.8826

Surface and Volume Properties
Accessible surface: 344.373	Positive charged surface: 238.74	Negative charged surface: 105.633	Volume: 157.875
Hydrophobic surface: 312.02	Hydrophilic surface: 32.353

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.