MMsINC Database Search


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MMsINC code: MMs01746202

Type: Neutral
Formula: C₁₇H₂₃N₂O₃P

SMILES:

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

InChI:

InChI=1/C17H23N2O3P/c1-13(2)22-23(21,17(20)16-7-5-6-12-18-16)15-10-8-14(9-11-15)19(3)4/h5-13,17,20H,1-4H3/t17-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.685 kcal/mol

Physical Properties
Molecular Weight: 334.356 g/mol	logS: -2.10338	SlogP: 2.1924	Reactive groups: 0

Topological Properties
Globularity: 0.152531	Sterimol/B1: 2.4369	Sterimol/B2: 2.58706	Sterimol/B3: 5.25475
Sterimol/B4: 9.26045	Sterimol/L: 14.6548

Surface and Volume Properties
Accessible surface: 584.408	Positive charged surface: 417.455	Negative charged surface: 166.953	Volume: 326.75
Hydrophobic surface: 496.497	Hydrophilic surface: 87.911

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.