MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03396577

Type: Neutral
Formula: C₁₈H₂₄NO₂P

SMILES:

P(O)(=O)(C(NCc1ccccc1)c1ccccc1)CC(C)C

InChI:

InChI=1/C18H24NO2P/c1-15(2)14-22(20,21)18(17-11-7-4-8-12-17)19-13-16-9-5-3-6-10-16/h3-12,15,18-19H,13-14H2,1-2H3,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5889 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -2.92586	SlogP: 3.6931	Reactive groups: 0

Topological Properties
Globularity: 0.088615	Sterimol/B1: 3.50896	Sterimol/B2: 3.68759	Sterimol/B3: 3.99807
Sterimol/B4: 8.07912	Sterimol/L: 15.9708

Surface and Volume Properties
Accessible surface: 584.509	Positive charged surface: 356.952	Negative charged surface: 227.557	Volume: 325.625
Hydrophobic surface: 487.757	Hydrophilic surface: 96.752

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03396578
PUBCHEM-ZINC05817363