MMsINC Database Search


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MMsINC code: MMs00054064

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(Nc1ccc(cc1C)CCCC)C

InChI:

InChI=1/C13H19NO/c1-4-5-6-12-7-8-13(10(2)9-12)14-11(3)15/h7-9H,4-6H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6071 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.77438	SlogP: 3.29599	Reactive groups: 0

Topological Properties
Globularity: 0.068487	Sterimol/B1: 2.26724	Sterimol/B2: 3.29791	Sterimol/B3: 4.58654
Sterimol/B4: 5.11248	Sterimol/L: 15.2006

Surface and Volume Properties
Accessible surface: 466.921	Positive charged surface: 315.701	Negative charged surface: 151.22	Volume: 228.125
Hydrophobic surface: 400.717	Hydrophilic surface: 66.204

Pharmacophoric Properties
Hydrogen bond donors: 1	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.