MMsINC Database Search


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

MMsINC code: MMs01867483

Type: Neutral
Formula: C₂₀H₂₉N₂O₃P

SMILES:

P(OCCC)(=O)(C(O)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H29N2O3P/c1-6-15-25-26(24,19-13-11-18(12-14-19)22(4)5)20(23)16-7-9-17(10-8-16)21(2)3/h7-14,20,23H,6,15H2,1-5H3/t20-,26+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.529 kcal/mol

Physical Properties
Molecular Weight: 376.437 g/mol	logS: -3.01057	SlogP: 2.865	Reactive groups: 0

Topological Properties
Globularity: 0.0665915	Sterimol/B1: 2.39449	Sterimol/B2: 2.62659	Sterimol/B3: 4.83106
Sterimol/B4: 9.06856	Sterimol/L: 18.8717

Surface and Volume Properties
Accessible surface: 678.171	Positive charged surface: 524.442	Negative charged surface: 153.73	Volume: 381.25
Hydrophobic surface: 603.487	Hydrophilic surface: 74.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.