MMsINC Database Search


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MMsINC code: MMs00015522

Type: Ionized
Formula: C₂₈H₃₀N₂O₃

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.771 kcal/mol

Physical Properties
Molecular Weight: 442.559 g/mol	logS: -7.15864	SlogP: 3.85489	Reactive groups: 0

Topological Properties
Globularity: 0.081854	Sterimol/B1: 1.969	Sterimol/B2: 5.6301	Sterimol/B3: 6.60122
Sterimol/B4: 8.34727	Sterimol/L: 17.0993

Surface and Volume Properties
Accessible surface: 727.925	Positive charged surface: 480.813	Negative charged surface: 245.136	Volume: 455.875
Hydrophobic surface: 579.692	Hydrophilic surface: 148.233

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

Parent related molecule:

MMs00015521
ACROSORGANICS-ZINC03860707