MMsINC Database Search


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MMsINC code: MMs00547804

Type: Neutral
Formula: C₁₀H₁₃N

SMILES:

Nc1cc2CCCCc2cc1

InChI:

InChI=1/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4309 kcal/mol

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -2.982	SlogP: 2.14754	Reactive groups: 0

Topological Properties
Globularity: 0.0582422	Sterimol/B1: 2.90448	Sterimol/B2: 2.98474	Sterimol/B3: 3.02073
Sterimol/B4: 5.09856	Sterimol/L: 10.8746

Surface and Volume Properties
Accessible surface: 345.991	Positive charged surface: 248.289	Negative charged surface: 97.7024	Volume: 161.5
Hydrophobic surface: 283.776	Hydrophilic surface: 62.215

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.