MMsINC Database Search


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MMsINC code: MMs00015521

Type: Neutral
Formula: C₂₈H₃₁N₂O₃+

SMILES:

O1C2=CC(=[N+](CC)CC)C=CC2=C(c2c1cc(N(CC)CC)cc2)c1ccccc1C(O)=
O

InChI:

InChI=1/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.668 kcal/mol

Physical Properties
Molecular Weight: 443.567 g/mol	logS: -6.89819	SlogP: 5.18959	Reactive groups: 0

Topological Properties
Globularity: 0.0823901	Sterimol/B1: 3.54954	Sterimol/B2: 5.855	Sterimol/B3: 5.90685
Sterimol/B4: 8.58634	Sterimol/L: 18.2004

Surface and Volume Properties
Accessible surface: 744.708	Positive charged surface: 505.66	Negative charged surface: 236.541	Volume: 450.125
Hydrophobic surface: 566.21	Hydrophilic surface: 178.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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

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Ions/Tautomers related molecules

MMs00015522
ACROSORGANICS-ZINC03860707