MMsINC Database Search


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MMsINC code: MMs02361058

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(NC(C=C)(C)C)c1ccccc1

InChI:

InChI=1/C12H15NO/c1-4-12(2,3)13-11(14)10-8-6-5-7-9-10/h4-9H,1H2,2-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8212 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.68166	SlogP: 2.381	Reactive groups: 0

Topological Properties
Globularity: 0.0805829	Sterimol/B1: 2.378	Sterimol/B2: 2.77977	Sterimol/B3: 4.87049
Sterimol/B4: 5.61448	Sterimol/L: 12.4132

Surface and Volume Properties
Accessible surface: 408.964	Positive charged surface: 233.173	Negative charged surface: 175.791	Volume: 205
Hydrophobic surface: 312.894	Hydrophilic surface: 96.07

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

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.