MMsINC Database Search


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MMsINC code: MMs02672571

Type: Neutral
Formula: C₁₅H₁₈NOP

SMILES:

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

InChI:

InChI=1/C15H18NOP/c1-13(14-9-5-3-6-10-14)16-18(2,17)15-11-7-4-8-12-15/h3-13H,1-2H3,(H,16,17)/t13-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7923 kcal/mol

Physical Properties
Molecular Weight: 259.289 g/mol	logS: -2.71852	SlogP: 2.5959	Reactive groups: 0

Topological Properties
Globularity: 0.0772615	Sterimol/B1: 2.40274	Sterimol/B2: 2.71337	Sterimol/B3: 5.06918
Sterimol/B4: 6.78454	Sterimol/L: 14.5803

Surface and Volume Properties
Accessible surface: 499.555	Positive charged surface: 266.999	Negative charged surface: 232.556	Volume: 263.5
Hydrophobic surface: 427.156	Hydrophilic surface: 72.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.