MMsINC Database Search


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MMsINC code: MMs01072892

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(N1CCCCC1C)c1ccccc1C

InChI:

InChI=1/C14H19NO/c1-11-7-3-4-9-13(11)14(16)15-10-6-5-8-12(15)2/h3-4,7,9,12H,5-6,8,10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1971 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -2.9803	SlogP: 3.00962	Reactive groups: 0

Topological Properties
Globularity: 0.169992	Sterimol/B1: 2.33151	Sterimol/B2: 2.41449	Sterimol/B3: 4.516
Sterimol/B4: 6.27954	Sterimol/L: 12.1801

Surface and Volume Properties
Accessible surface: 434.979	Positive charged surface: 299.28	Negative charged surface: 135.699	Volume: 230
Hydrophobic surface: 404.692	Hydrophilic surface: 30.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.