MMsINC Database Search


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MMsINC code: MMs03366612

Type: Neutral
Formula: C₁₉H₂₄N₃O+

SMILES:

Oc1ccc(cc1CNc1[n+](c2c([nH]1)cccc2)CCCC)C

InChI:

InChI=1/C19H23N3O/c1-3-4-11-22-17-8-6-5-7-16(17)21-19(22)20-13-15-12-14(2)9-10-18(15)23/h5-10,12H,3-4,11,13H2,1-2H3,(H2,20,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9892 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -4.99647	SlogP: 4.41442	Reactive groups: 0

Topological Properties
Globularity: 0.116784	Sterimol/B1: 2.48511	Sterimol/B2: 3.33556	Sterimol/B3: 4.99908
Sterimol/B4: 9.96782	Sterimol/L: 15.808

Surface and Volume Properties
Accessible surface: 603.473	Positive charged surface: 405.924	Negative charged surface: 197.549	Volume: 326
Hydrophobic surface: 490.465	Hydrophilic surface: 113.008

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