MMsINC Database Search


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MMsINC code: MMs02815826

Type: Neutral
Formula: C₁₀H₁₅N

SMILES:

n1ccc(cc1)C(CC)CC

InChI:

InChI=1/C10H15N/c1-3-9(4-2)10-5-7-11-8-6-10/h5-9H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1044 kcal/mol

Physical Properties
Molecular Weight: 149.237 g/mol	logS: -2.66154	SlogP: 2.9852	Reactive groups: 0

Topological Properties
Globularity: 0.406133	Sterimol/B1: 2.36967	Sterimol/B2: 3.31098	Sterimol/B3: 4.1458
Sterimol/B4: 7.3636	Sterimol/L: 9.25997

Surface and Volume Properties
Accessible surface: 361.005	Positive charged surface: 279.678	Negative charged surface: 81.3269	Volume: 174.5
Hydrophobic surface: 302.61	Hydrophilic surface: 58.395

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.