MMsINC Database Search


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

MMsINC code: MMs03483381

Type: Neutral
Formula: C₁₆H₂₁N₂O₃P

SMILES:

P(O)(=O)(C(NCc1ccccc1)c1ccccc1O)CCN

InChI:

InChI=1/C16H21N2O3P/c17-10-11-22(20,21)16(14-8-4-5-9-15(14)19)18-12-13-6-2-1-3-7-13/h1-9,16,18-19H,10-12,17H2,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.699 kcal/mol

Physical Properties
Molecular Weight: 320.329 g/mol	logS: -1.52452	SlogP: 1.7014	Reactive groups: 0

Topological Properties
Globularity: 0.0979206	Sterimol/B1: 3.40785	Sterimol/B2: 4.24217	Sterimol/B3: 4.31431
Sterimol/B4: 6.72649	Sterimol/L: 15.6754

Surface and Volume Properties
Accessible surface: 565.662	Positive charged surface: 347.873	Negative charged surface: 217.788	Volume: 308.375
Hydrophobic surface: 405.188	Hydrophilic surface: 160.474

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: no related molecules available.