MMsINC Database Search


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MMsINC code: MMs02864198

Type: Neutral
Formula: C₁₂H₁₉NO

SMILES:

OC(Cc1ncc(cc1)CC)(CC)C

InChI:

InChI=1/C12H19NO/c1-4-10-6-7-11(13-9-10)8-12(3,14)5-2/h6-7,9,14H,4-5,8H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6786 kcal/mol

Physical Properties
Molecular Weight: 193.29 g/mol	logS: -1.64403	SlogP: 2.34744	Reactive groups: 0

Topological Properties
Globularity: 0.0843248	Sterimol/B1: 3.07024	Sterimol/B2: 3.19979	Sterimol/B3: 3.89737
Sterimol/B4: 4.37813	Sterimol/L: 14.6842

Surface and Volume Properties
Accessible surface: 430.007	Positive charged surface: 308	Negative charged surface: 122.008	Volume: 215.25
Hydrophobic surface: 335.456	Hydrophilic surface: 94.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.