MMsINC Database Search


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MMsINC code: MMs01860765

Type: Neutral
Formula: C₁₇H₂₃N₂O₃P

SMILES:

P(OCCC)(=O)(C(O)c1ccncc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H23N2O3P/c1-4-13-22-23(21,17(20)14-9-11-18-12-10-14)16-7-5-15(6-8-16)19(2)3/h5-12,17,20H,4,13H2,1-3H3/t17-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8817 kcal/mol

Physical Properties
Molecular Weight: 334.356 g/mol	logS: -1.82502	SlogP: 2.194	Reactive groups: 0

Topological Properties
Globularity: 0.0916337	Sterimol/B1: 2.32432	Sterimol/B2: 2.77712	Sterimol/B3: 4.44546
Sterimol/B4: 9.43289	Sterimol/L: 15.9624

Surface and Volume Properties
Accessible surface: 597.1	Positive charged surface: 450.733	Negative charged surface: 146.367	Volume: 329.25
Hydrophobic surface: 505.752	Hydrophilic surface: 91.348

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.