MMsINC Database Search


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MMsINC code: MMs03207810

Type: Neutral
Formula: C₁₀H₁₃N

SMILES:

n1cc(ccc1C)C\C=C\C

InChI:

InChI=1/C10H13N/c1-3-4-5-10-7-6-9(2)11-8-10/h3-4,6-8H,5H2,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1708 kcal/mol

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -1.92869	SlogP: 2.50859	Reactive groups: 0

Topological Properties
Globularity: 0.103181	Sterimol/B1: 2.22366	Sterimol/B2: 2.67542	Sterimol/B3: 4.25688
Sterimol/B4: 4.49843	Sterimol/L: 12.7095

Surface and Volume Properties
Accessible surface: 381.837	Positive charged surface: 264.55	Negative charged surface: 117.287	Volume: 170.625
Hydrophobic surface: 347.66	Hydrophilic surface: 34.177

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.