MMsINC Database Search


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MMsINC code: MMs02672572

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1937 kcal/mol

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

Topological Properties
Globularity: 0.139855	Sterimol/B1: 2.00111	Sterimol/B2: 3.7178	Sterimol/B3: 5.26507
Sterimol/B4: 5.65708	Sterimol/L: 14.3024

Surface and Volume Properties
Accessible surface: 500.901	Positive charged surface: 269.68	Negative charged surface: 231.221	Volume: 262.875
Hydrophobic surface: 432.608	Hydrophilic surface: 68.293

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.