MMsINC Database Search


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MMsINC code: MMs01667678

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(NC1CCCC(C)C1C)c1ccccc1

InChI:

InChI=1/C15H21NO/c1-11-7-6-10-14(12(11)2)16-15(17)13-8-4-3-5-9-13/h3-5,8-9,11-12,14H,6-7,10H2,1-2H3,(H,16,17)/t11-,12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.971 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -3.71914	SlogP: 3.2411	Reactive groups: 0

Topological Properties
Globularity: 0.107273	Sterimol/B1: 2.10835	Sterimol/B2: 4.2036	Sterimol/B3: 4.37828
Sterimol/B4: 4.88383	Sterimol/L: 14.2848

Surface and Volume Properties
Accessible surface: 471.367	Positive charged surface: 300.379	Negative charged surface: 170.988	Volume: 249.875
Hydrophobic surface: 403.826	Hydrophilic surface: 67.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.