MMsINC Database Search


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MMsINC code: MMs03518644

Type: Neutral
Formula: C₂₄H₂₄N₃O₂+

SMILES:

OCCCNc1[n+](c2c([nH]1)cccc2)CC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H23N3O2/c28-16-6-15-25-24-26-21-9-4-5-10-22(21)27(24)17-23(29)20-13-11-19(12-14-20)18-7-2-1-3-8-18/h1-5,7-14,28H,6,15-17H2,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4438 kcal/mol

Physical Properties
Molecular Weight: 386.475 g/mol	logS: -6.59726	SlogP: 4.066	Reactive groups: 0

Topological Properties
Globularity: 0.0564764	Sterimol/B1: 3.60073	Sterimol/B2: 4.11343	Sterimol/B3: 7.12083
Sterimol/B4: 7.92523	Sterimol/L: 18.3608

Surface and Volume Properties
Accessible surface: 707.419	Positive charged surface: 423.725	Negative charged surface: 272.623	Volume: 385.875
Hydrophobic surface: 581.241	Hydrophilic surface: 126.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.