MMsINC Database Search


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MMsINC code: MMs01748324

Type: Neutral
Formula: C₁₈H₂₅N₂O₃P

SMILES:

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

InChI:

InChI=1/C18H25N2O3P/c1-14(2)13-23-24(22,18(21)15-9-11-19-12-10-15)17-7-5-16(6-8-17)20(3)4/h5-12,14,18,21H,13H2,1-4H3/t18-,24+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.531 kcal/mol

Physical Properties
Molecular Weight: 348.383 g/mol	logS: -2.02679	SlogP: 2.44	Reactive groups: 0

Topological Properties
Globularity: 0.0959491	Sterimol/B1: 2.26375	Sterimol/B2: 3.00301	Sterimol/B3: 4.41465
Sterimol/B4: 9.61293	Sterimol/L: 15.8953

Surface and Volume Properties
Accessible surface: 610.839	Positive charged surface: 452.293	Negative charged surface: 158.546	Volume: 345.875
Hydrophobic surface: 504.184	Hydrophilic surface: 106.655

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.