MMsINC Database Search


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MMsINC code: MMs03337930

Type: Neutral
Formula: C₂₁H₃₇N₃O₄+2

SMILES:

Oc1cc(NC(=O)C[N+](CC)(CC)C)ccc1C(OCC[N+](CC)(CC)C)=O

InChI:

InChI=1/C21H35N3O4/c1-7-23(5,8-2)13-14-28-21(27)18-12-11-17(15-19(18)25)22-20(26)16-24(6,9-3)10-4/h11-12,15H,7-10,13-14,16H2,1-6H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.024 kcal/mol

Physical Properties
Molecular Weight: 395.544 g/mol	logS: -2.45061	SlogP: 2.4603	Reactive groups: 0

Topological Properties
Globularity: 0.0564927	Sterimol/B1: 2.48144	Sterimol/B2: 2.79172	Sterimol/B3: 5.15898
Sterimol/B4: 9.25317	Sterimol/L: 18.4266

Surface and Volume Properties
Accessible surface: 692.432	Positive charged surface: 531.275	Negative charged surface: 161.157	Volume: 404.25
Hydrophobic surface: 456.609	Hydrophilic surface: 235.823

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules: no related molecules available.