MMsINC Database Search


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

MMsINC code: MMs02298204

Type: Neutral
Formula: C₁₄H₂₂NO₃P

SMILES:

P(OCC)(OCC)(=O)C1(NCc2ccccc2)CC1

InChI:

InChI=1/C14H22NO3P/c1-3-17-19(16,18-4-2)14(10-11-14)15-12-13-8-6-5-7-9-13/h5-9,15H,3-4,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0749 kcal/mol

Physical Properties
Molecular Weight: 283.308 g/mol	logS: -2.40898	SlogP: 2.7286	Reactive groups: 0

Topological Properties
Globularity: 0.151597	Sterimol/B1: 2.25677	Sterimol/B2: 3.91811	Sterimol/B3: 4.55327
Sterimol/B4: 8.39382	Sterimol/L: 14.947

Surface and Volume Properties
Accessible surface: 561.087	Positive charged surface: 357.585	Negative charged surface: 203.502	Volume: 283.75
Hydrophobic surface: 435.577	Hydrophilic surface: 125.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.