MMsINC Database Search


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MMsINC code: MMs02697827

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(N1CCCCC1)c1cc(ccc1C)C

InChI:

InChI=1/C14H19NO/c1-11-6-7-12(2)13(10-11)14(16)15-8-4-3-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5133 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -3.12701	SlogP: 2.92954	Reactive groups: 0

Topological Properties
Globularity: 0.137071	Sterimol/B1: 2.26258	Sterimol/B2: 3.28282	Sterimol/B3: 3.74435
Sterimol/B4: 7.44198	Sterimol/L: 12.1887

Surface and Volume Properties
Accessible surface: 447.032	Positive charged surface: 309.235	Negative charged surface: 137.797	Volume: 232.75
Hydrophobic surface: 421.959	Hydrophilic surface: 25.073

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.