MMsINC Database Search


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MMsINC code: MMs01748130

Type: Neutral
Formula: C₁₆H₂₁N₂O₃P

SMILES:

P(OCC)(=O)(C(O)c1ncccc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H21N2O3P/c1-4-21-22(20,16(19)15-7-5-6-12-17-15)14-10-8-13(9-11-14)18(2)3/h5-12,16,19H,4H2,1-3H3/t16-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.285 kcal/mol

Physical Properties
Molecular Weight: 320.329 g/mol	logS: -1.77617	SlogP: 1.8039	Reactive groups: 0

Topological Properties
Globularity: 0.0627547	Sterimol/B1: 2.37477	Sterimol/B2: 3.53844	Sterimol/B3: 3.74635
Sterimol/B4: 8.55174	Sterimol/L: 16.6699

Surface and Volume Properties
Accessible surface: 569.158	Positive charged surface: 409.845	Negative charged surface: 159.312	Volume: 309.875
Hydrophobic surface: 489.857	Hydrophilic surface: 79.301

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.