MMsINC Database Search


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

MMsINC code: MMs01776404

Type: Neutral
Formula: C₁₅H₂₅N₂O₃P

SMILES:

P(OCC)(OCC)(=O)CN(CCc1ccncc1)CC=C

InChI:

InChI=1/C15H25N2O3P/c1-4-12-17(13-9-15-7-10-16-11-8-15)14-21(18,19-5-2)20-6-3/h4,7-8,10-11H,1,5-6,9,12-14H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2647 kcal/mol

Physical Properties
Molecular Weight: 312.35 g/mol	logS: -0.93665	SlogP: 2.26547	Reactive groups: 0

Topological Properties
Globularity: 0.212591	Sterimol/B1: 2.14972	Sterimol/B2: 4.78017	Sterimol/B3: 6.85477
Sterimol/B4: 7.57238	Sterimol/L: 15.9127

Surface and Volume Properties
Accessible surface: 611.116	Positive charged surface: 443.636	Negative charged surface: 167.48	Volume: 316
Hydrophobic surface: 469.839	Hydrophilic surface: 141.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.