MMsINC Database Search


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MMsINC code: MMs02364903

Type: Neutral
Formula: C₁₃H₂₂N₃O₃P

SMILES:

P(Oc1cc(NC(=O)CC)ccc1)(=O)(N(C)C)N(C)C

InChI:

InChI=1/C13H22N3O3P/c1-6-13(17)14-11-8-7-9-12(10-11)19-20(18,15(2)3)16(4)5/h7-10H,6H2,1-5H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.742 kcal/mol

Physical Properties
Molecular Weight: 299.311 g/mol	logS: -1.01586	SlogP: 1.575	Reactive groups: 0

Topological Properties
Globularity: 0.0969255	Sterimol/B1: 2.84768	Sterimol/B2: 4.04668	Sterimol/B3: 4.47694
Sterimol/B4: 6.40345	Sterimol/L: 15.9343

Surface and Volume Properties
Accessible surface: 524.976	Positive charged surface: 395.994	Negative charged surface: 128.982	Volume: 283.875
Hydrophobic surface: 429.011	Hydrophilic surface: 95.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.