MMsINC Database Search


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MMsINC code: MMs01620043

Type: Neutral
Formula: C₁₈H₂₆N₅OPS

SMILES:

S=C(Nc1ccc(OCC)cc1)N=P(N(C)C)(N(C)C)c1ccncc1

InChI:

InChI=1/C18H26N5OPS/c1-6-24-16-9-7-15(8-10-16)20-18(26)21-25(22(2)3,23(4)5)17-11-13-19-14-12-17/h7-14H,6H2,1-5H3,(H,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.268 kcal/mol

Physical Properties
Molecular Weight: 391.48 g/mol	logS: -2.61944	SlogP: 3.7621	Reactive groups: 0

Topological Properties
Globularity: 0.0989665	Sterimol/B1: 4.16152	Sterimol/B2: 4.67314	Sterimol/B3: 5.13119
Sterimol/B4: 5.46619	Sterimol/L: 19.5971

Surface and Volume Properties
Accessible surface: 641.474	Positive charged surface: 504.789	Negative charged surface: 136.684	Volume: 374
Hydrophobic surface: 550.724	Hydrophilic surface: 90.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 1	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.