MMsINC Database Search


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MMsINC code: MMs00283449

Type: Neutral
Formula: C₁₈H₂₅N₂O₃P

SMILES:

P(OCCC)(OCCC)(=O)C(Nc1ncccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5134 kcal/mol

Physical Properties
Molecular Weight: 348.383 g/mol	logS: -2.96189	SlogP: 4.2639	Reactive groups: 0

Topological Properties
Globularity: 0.398314	Sterimol/B1: 2.3981	Sterimol/B2: 5.27676	Sterimol/B3: 7.10277
Sterimol/B4: 8.47722	Sterimol/L: 14.8032

Surface and Volume Properties
Accessible surface: 646.132	Positive charged surface: 436.429	Negative charged surface: 209.704	Volume: 345.75
Hydrophobic surface: 547.171	Hydrophilic surface: 98.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.