MMsINC Database Search


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MMsINC code: MMs01745651

Type: Neutral
Formula: C₁₈H₂₅N₂O₃P

SMILES:

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

InChI:

InChI=1/C18H25N2O3P/c1-14(2)13-23-24(22,18(21)17-7-5-6-12-19-17)16-10-8-15(9-11-16)20(3)4/h5-12,14,18,21H,13H2,1-4H3/t18-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.11 kcal/mol

Physical Properties
Molecular Weight: 348.383 g/mol	logS: -2.17971	SlogP: 2.44	Reactive groups: 0

Topological Properties
Globularity: 0.0879828	Sterimol/B1: 2.53344	Sterimol/B2: 3.13995	Sterimol/B3: 4.67918
Sterimol/B4: 7.28624	Sterimol/L: 16.5757

Surface and Volume Properties
Accessible surface: 602.219	Positive charged surface: 424.336	Negative charged surface: 177.883	Volume: 342.125
Hydrophobic surface: 514.573	Hydrophilic surface: 87.646

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.