MMsINC Database Search


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

MMsINC code: MMs01811268

Type: Neutral
Formula: C₂₁H₂₃N₂O₃P

SMILES:

P(OCc1ccccc1)(=O)(C(O)c1ccncc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H23N2O3P/c1-23(2)19-8-10-20(11-9-19)27(25,21(24)18-12-14-22-15-13-18)26-16-17-6-4-3-5-7-17/h3-15,21,24H,16H2,1-2H3/t21-,27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.739 kcal/mol

Physical Properties
Molecular Weight: 382.4 g/mol	logS: -3.06394	SlogP: 3.2506	Reactive groups: 0

Topological Properties
Globularity: 0.0984511	Sterimol/B1: 3.06362	Sterimol/B2: 3.84362	Sterimol/B3: 4.53713
Sterimol/B4: 9.77193	Sterimol/L: 16.0536

Surface and Volume Properties
Accessible surface: 644.574	Positive charged surface: 444.68	Negative charged surface: 199.894	Volume: 372
Hydrophobic surface: 572.404	Hydrophilic surface: 72.17

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.