MMsINC Database Search


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MMsINC code: MMs03504578

Type: Neutral
Formula: C₁₀H₁₃N

SMILES:

N1CCc2c(cccc2)C1C

InChI:

InChI=1/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5,8,11H,6-7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9916 kcal/mol

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -1.63646	SlogP: 1.98877	Reactive groups: 0

Topological Properties
Globularity: 0.0977285	Sterimol/B1: 2.2725	Sterimol/B2: 2.53936	Sterimol/B3: 3.34444
Sterimol/B4: 6.45742	Sterimol/L: 9.82051

Surface and Volume Properties
Accessible surface: 338.943	Positive charged surface: 238.589	Negative charged surface: 100.353	Volume: 162.25
Hydrophobic surface: 294.823	Hydrophilic surface: 44.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs03504579
PUBCHEM-ZINC06031918