MMsINC Database Search


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MMsINC code: MMs00272910

Type: Neutral
Formula: C₁₉H₂₂N₃O+

SMILES:

O=C(Nc1c2CCCCc2nc2c1CCC2)C[n+]1ccccc1

InChI:

InChI=1/C19H21N3O/c23-18(13-22-11-4-1-5-12-22)21-19-14-7-2-3-9-16(14)20-17-10-6-8-15(17)19/h1,4-5,11-12H,2-3,6-10,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6929 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -2.39705	SlogP: 2.64158	Reactive groups: 0

Topological Properties
Globularity: 0.105134	Sterimol/B1: 2.17778	Sterimol/B2: 4.84549	Sterimol/B3: 5.1252
Sterimol/B4: 6.85788	Sterimol/L: 14.4202

Surface and Volume Properties
Accessible surface: 567.251	Positive charged surface: 424.366	Negative charged surface: 142.884	Volume: 312
Hydrophobic surface: 496.122	Hydrophilic surface: 71.129

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.