MMsINC Database Search


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MMsINC code: MMs01748453

Type: Neutral
Formula: C₁₆H₂₁N₂O₃P

SMILES:

P(OCC)(=O)(C(O)c1cccnc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H21N2O3P/c1-4-21-22(20,16(19)13-6-5-11-17-12-13)15-9-7-14(8-10-15)18(2)3/h5-12,16,19H,4H2,1-3H3/t16-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1013 kcal/mol

Physical Properties
Molecular Weight: 320.329 g/mol	logS: -1.62325	SlogP: 1.8039	Reactive groups: 0

Topological Properties
Globularity: 0.0965919	Sterimol/B1: 1.96908	Sterimol/B2: 3.24345	Sterimol/B3: 4.25123
Sterimol/B4: 10.902	Sterimol/L: 13.848

Surface and Volume Properties
Accessible surface: 561.316	Positive charged surface: 410.187	Negative charged surface: 151.129	Volume: 309.875
Hydrophobic surface: 471.357	Hydrophilic surface: 89.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.