MMsINC Database Search


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MMsINC code: MMs03348996

Type: Neutral
Formula: C₈H₁₃N

SMILES:

[nH]1cc(CC)c(C)c1C

InChI:

InChI=1/C8H13N/c1-4-8-5-9-7(3)6(8)2/h5,9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.49066 kcal/mol

Physical Properties
Molecular Weight: 123.199 g/mol	logS: -0.97765	SlogP: 2.19391	Reactive groups: 0

Topological Properties
Globularity: 0.111138	Sterimol/B1: 2.11417	Sterimol/B2: 3.45993	Sterimol/B3: 3.65591
Sterimol/B4: 4.34204	Sterimol/L: 10.4361

Surface and Volume Properties
Accessible surface: 325.94	Positive charged surface: 227.73	Negative charged surface: 98.2102	Volume: 144.25
Hydrophobic surface: 250.728	Hydrophilic surface: 75.212

Pharmacophoric Properties
Hydrogen bond donors: 1	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.