MMsINC Database Search


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MMsINC code: MMs00698021

Type: Neutral
Formula: C₁₄H₂₅N₂O₃P

SMILES:

P(OCC(C)C)(OCC(C)C)(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C14H25N2O3P/c1-11(2)9-18-20(17,19-10-12(3)4)16-14-7-6-13(5)8-15-14/h6-8,11-12H,9-10H2,1-5H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.7135 kcal/mol

Physical Properties
Molecular Weight: 300.339 g/mol	logS: -1.80762	SlogP: 3.18502	Reactive groups: 0

Topological Properties
Globularity: 0.189174	Sterimol/B1: 2.27886	Sterimol/B2: 2.41864	Sterimol/B3: 5.61766
Sterimol/B4: 10.2636	Sterimol/L: 14.5135

Surface and Volume Properties
Accessible surface: 599.939	Positive charged surface: 424.095	Negative charged surface: 175.844	Volume: 301.625
Hydrophobic surface: 466.481	Hydrophilic surface: 133.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.