MMsINC Database Search


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MMsINC code: MMs02878918

Type: Neutral
Formula: C₇H₁₀N+

SMILES:

[n+]1(cc(ccc1)C)C

InChI:

InChI=1/C7H10N/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.264 kcal/mol

Physical Properties
Molecular Weight: 108.164 g/mol	logS: -0.15683	SlogP: 1.17872	Reactive groups: 0

Topological Properties
Globularity: 0.0431197	Sterimol/B1: 2.48738	Sterimol/B2: 2.51224	Sterimol/B3: 2.51274
Sterimol/B4: 5.36106	Sterimol/L: 9.4074

Surface and Volume Properties
Accessible surface: 303.383	Positive charged surface: 238.584	Negative charged surface: 64.799	Volume: 125.375
Hydrophobic surface: 248.415	Hydrophilic surface: 54.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.