MMsINC Database Search


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MMsINC code: MMs02864806

Type: Neutral
Formula: C₁₂H₁₉NO

SMILES:

OC(C(N(C)C)(C)C)c1ccccc1

InChI:

InChI=1/C12H19NO/c1-12(2,13(3)4)11(14)10-8-6-5-7-9-10/h5-9,11,14H,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3581 kcal/mol

Physical Properties
Molecular Weight: 193.29 g/mol	logS: -1.70821	SlogP: 2.1557	Reactive groups: 0

Topological Properties
Globularity: 0.253057	Sterimol/B1: 2.48178	Sterimol/B2: 2.90751	Sterimol/B3: 4.51014
Sterimol/B4: 5.84863	Sterimol/L: 10.9057

Surface and Volume Properties
Accessible surface: 389.274	Positive charged surface: 269.189	Negative charged surface: 120.085	Volume: 212.5
Hydrophobic surface: 327.631	Hydrophilic surface: 61.643

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

MMs02864807
PUBCHEM-ZINC02045832