MMsINC Database Search


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MMsINC code: MMs03651123

Type: Neutral
Formula: C₁₉H₂₄N₃O₂+

SMILES:

O(CC)c1cc2[nH]c([n+](c2cc1)Cc1ccccc1)NCCCO

InChI:

InChI=1/C19H23N3O2/c1-2-24-16-9-10-18-17(13-16)21-19(20-11-6-12-23)22(18)14-15-7-4-3-5-8-15/h3-5,7-10,13,23H,2,6,11-12,14H2,1H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3074 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.21712	SlogP: 2.9631	Reactive groups: 0

Topological Properties
Globularity: 0.0568567	Sterimol/B1: 2.87141	Sterimol/B2: 3.37536	Sterimol/B3: 4.42914
Sterimol/B4: 8.61615	Sterimol/L: 18.1484

Surface and Volume Properties
Accessible surface: 618.776	Positive charged surface: 439	Negative charged surface: 179.775	Volume: 332.625
Hydrophobic surface: 478.862	Hydrophilic surface: 139.914

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.