MMsINC Database Search


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MMsINC code: MMs01748589

Type: Neutral
Formula: C₁₇H₂₃N₂O₃P

SMILES:

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

InChI:

InChI=1/C17H23N2O3P/c1-13(2)22-23(21,17(20)14-6-5-11-18-12-14)16-9-7-15(8-10-16)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)=104.213 kcal/mol

Physical Properties
Molecular Weight: 334.356 g/mol	logS: -1.95046	SlogP: 2.1924	Reactive groups: 0

Topological Properties
Globularity: 0.0985516	Sterimol/B1: 2.3046	Sterimol/B2: 2.71966	Sterimol/B3: 5.15222
Sterimol/B4: 7.40537	Sterimol/L: 16.6438

Surface and Volume Properties
Accessible surface: 579.801	Positive charged surface: 418.187	Negative charged surface: 161.614	Volume: 328.875
Hydrophobic surface: 477.517	Hydrophilic surface: 102.284

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.