MMsINC Database Search


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MMsINC code: MMs00709316

Type: Neutral
Formula: C₁₈H₂₅N₂O₃P

SMILES:

P(OC(C)C)(OC(C)C)(=O)C(Nc1ccccc1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.693 kcal/mol

Physical Properties
Molecular Weight: 348.383 g/mol	logS: -2.90151	SlogP: 4.2607	Reactive groups: 0

Topological Properties
Globularity: 0.214523	Sterimol/B1: 2.8494	Sterimol/B2: 4.53411	Sterimol/B3: 5.68184
Sterimol/B4: 9.13287	Sterimol/L: 14.345

Surface and Volume Properties
Accessible surface: 600.864	Positive charged surface: 393.371	Negative charged surface: 207.493	Volume: 343.75
Hydrophobic surface: 488.553	Hydrophilic surface: 112.311

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.