MMsINC Database Search


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MMsINC code: MMs00098467

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(N1CCC(CC1)C)c1cc(ccc1)C

InChI:

InChI=1/C14H19NO/c1-11-6-8-15(9-7-11)14(16)13-5-3-4-12(2)10-13/h3-5,10-11H,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7253 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -3.16831	SlogP: 2.86712	Reactive groups: 0

Topological Properties
Globularity: 0.117956	Sterimol/B1: 2.2654	Sterimol/B2: 3.1323	Sterimol/B3: 4.00369
Sterimol/B4: 6.39101	Sterimol/L: 13.1973

Surface and Volume Properties
Accessible surface: 451.655	Positive charged surface: 310.432	Negative charged surface: 141.223	Volume: 234.375
Hydrophobic surface: 397.785	Hydrophilic surface: 53.87

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.