MMsINC Database Search


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MMsINC code: MMs00458269

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

OCCCCCc1ccncc1

InChI:

InChI=1/C10H15NO/c12-9-3-1-2-4-10-5-7-11-8-6-10/h5-8,12H,1-4,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6153 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.19144	SlogP: 1.78667	Reactive groups: 0

Topological Properties
Globularity: 0.0655592	Sterimol/B1: 2.43095	Sterimol/B2: 2.90924	Sterimol/B3: 2.99977
Sterimol/B4: 4.81366	Sterimol/L: 13.8449

Surface and Volume Properties
Accessible surface: 408.969	Positive charged surface: 322.923	Negative charged surface: 86.0459	Volume: 181.5
Hydrophobic surface: 338.29	Hydrophilic surface: 70.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.