MMsINC Database Search


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MMsINC code: MMs00548402

Type: Neutral
Formula: C₁₂H₁₉NO

SMILES:

OC(CCc1ccc(N(C)C)cc1)C

InChI:

InChI=1/C12H19NO/c1-10(14)4-5-11-6-8-12(9-7-11)13(2)3/h6-10,14H,4-5H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.413 kcal/mol

Physical Properties
Molecular Weight: 193.29 g/mol	logS: -1.67376	SlogP: 2.06597	Reactive groups: 0

Topological Properties
Globularity: 0.0601434	Sterimol/B1: 2.1627	Sterimol/B2: 3.36058	Sterimol/B3: 3.9029
Sterimol/B4: 4.34171	Sterimol/L: 14.1903

Surface and Volume Properties
Accessible surface: 443.197	Positive charged surface: 342.189	Negative charged surface: 101.009	Volume: 216.5
Hydrophobic surface: 378.037	Hydrophilic surface: 65.16

Pharmacophoric Properties
Hydrogen bond donors: 1	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.