MMsINC Database Search


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

MMsINC code: MMs02948291

Type: Neutral
Formula: C₂₂H₃₁N₂O₅P

SMILES:

P(OC(C)C)(OC(C)C)(=O)C(Nc1ccc(cc1)C(C)C)c1ccc([N+](=O)[O-])c
c1

InChI:

InChI=1/C22H31N2O5P/c1-15(2)18-7-11-20(12-8-18)23-22(19-9-13-21(14-10-19)24(25)26)30(27,28-16(3)4)29-17(5)6/h7-17,22-23H,1-6H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.552 kcal/mol

Physical Properties
Molecular Weight: 434.473 g/mol	logS: -6.45424	SlogP: 5.8973	Reactive groups: 0

Topological Properties
Globularity: 0.126735	Sterimol/B1: 4.10576	Sterimol/B2: 4.44226	Sterimol/B3: 6.06355
Sterimol/B4: 8.11807	Sterimol/L: 16.109

Surface and Volume Properties
Accessible surface: 728.361	Positive charged surface: 427.437	Negative charged surface: 300.924	Volume: 421.25
Hydrophobic surface: 511.145	Hydrophilic surface: 217.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.