MMsINC Database Search


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MMsINC code: MMs01823022

Type: Neutral
Formula: C₁₆H₂₁N₂O₃P

SMILES:

P(OCC)(OCC)(=O)C(Nc1ccccc1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.928 kcal/mol

Physical Properties
Molecular Weight: 320.329 g/mol	logS: -2.24709	SlogP: 3.4837	Reactive groups: 0

Topological Properties
Globularity: 0.350668	Sterimol/B1: 2.00444	Sterimol/B2: 2.35975	Sterimol/B3: 7.43822
Sterimol/B4: 8.86568	Sterimol/L: 14.0773

Surface and Volume Properties
Accessible surface: 585.841	Positive charged surface: 390.345	Negative charged surface: 195.496	Volume: 311
Hydrophobic surface: 499.195	Hydrophilic surface: 86.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.