MMsINC Database Search


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MMsINC code: MMs01878826

Type: Neutral
Formula: C₁₈H₂₅N₂O₃P

SMILES:

P(OCCCC)(=O)(C(O)c1ccncc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H25N2O3P/c1-4-5-14-23-24(22,18(21)15-10-12-19-13-11-15)17-8-6-16(7-9-17)20(2)3/h6-13,18,21H,4-5,14H2,1-3H3/t18-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1253 kcal/mol

Physical Properties
Molecular Weight: 348.383 g/mol	logS: -2.34024	SlogP: 2.5841	Reactive groups: 0

Topological Properties
Globularity: 0.201445	Sterimol/B1: 2.54368	Sterimol/B2: 3.47137	Sterimol/B3: 5.82333
Sterimol/B4: 8.77323	Sterimol/L: 15.4707

Surface and Volume Properties
Accessible surface: 619.163	Positive charged surface: 473.503	Negative charged surface: 145.661	Volume: 344.875
Hydrophobic surface: 516.053	Hydrophilic surface: 103.11

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.