MMsINC Database Search


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MMsINC code: MMs01083485

Type: Ionized
Formula: C₁₈H₂₅N₂O₂+

SMILES:

o1nc(cc1\C=C\c1ccc(OCC[NH+](CC)CC)cc1)C

InChI:

InChI=1/C18H24N2O2/c1-4-20(5-2)12-13-21-17-9-6-16(7-10-17)8-11-18-14-15(3)19-22-18/h6-11,14H,4-5,12-13H2,1-3H3/p+1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6506 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -3.32312	SlogP: 2.45692	Reactive groups: 0

Topological Properties
Globularity: 0.043214	Sterimol/B1: 2.16816	Sterimol/B2: 2.44416	Sterimol/B3: 5.05854
Sterimol/B4: 6.12189	Sterimol/L: 19.948

Surface and Volume Properties
Accessible surface: 622.383	Positive charged surface: 415.643	Negative charged surface: 206.74	Volume: 323.625
Hydrophobic surface: 531.11	Hydrophilic surface: 91.273

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01083484
CHEMSTAR-ZINC03110537