MMsINC Database Search


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MMsINC code: MMs00611631

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(NC1CCCCC1C)c1cc(ccc1)C

InChI:

InChI=1/C15H21NO/c1-11-6-5-8-13(10-11)15(17)16-14-9-4-3-7-12(14)2/h5-6,8,10,12,14H,3-4,7,9H2,1-2H3,(H,16,17)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7077 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -3.67784	SlogP: 3.30352	Reactive groups: 0

Topological Properties
Globularity: 0.073013	Sterimol/B1: 2.94662	Sterimol/B2: 3.02102	Sterimol/B3: 3.92237
Sterimol/B4: 5.40581	Sterimol/L: 14.9859

Surface and Volume Properties
Accessible surface: 481.442	Positive charged surface: 321.74	Negative charged surface: 159.702	Volume: 251
Hydrophobic surface: 431.239	Hydrophilic surface: 50.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.