MMsINC Database Search


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MMsINC code: MMs02214526

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NC(CC)C)c1ccc(cc1)C

InChI:

InChI=1/C12H17NO/c1-4-10(3)13-12(14)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6874 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.86112	SlogP: 2.52332	Reactive groups: 0

Topological Properties
Globularity: 0.0790573	Sterimol/B1: 2.37387	Sterimol/B2: 2.431	Sterimol/B3: 4.58013
Sterimol/B4: 5.58488	Sterimol/L: 13.3664

Surface and Volume Properties
Accessible surface: 433.809	Positive charged surface: 275.491	Negative charged surface: 158.319	Volume: 212.125
Hydrophobic surface: 359.475	Hydrophilic surface: 74.334

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.