MMsINC Database Search


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MMsINC code: MMs01261199

Type: Neutral
Formula: C₁₉H₂₂N₃O+

SMILES:

O=C(Nc1[n+]2c([nH]c1-c1ccccc1)c(ccc2)C)CCCC

InChI:

InChI=1/C19H21N3O/c1-3-4-12-16(23)20-19-17(15-10-6-5-7-11-15)21-18-14(2)9-8-13-22(18)19/h5-11,13H,3-4,12H2,1-2H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7494 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -5.89147	SlogP: 3.85752	Reactive groups: 0

Topological Properties
Globularity: 0.0529822	Sterimol/B1: 2.41585	Sterimol/B2: 3.91725	Sterimol/B3: 5.20008
Sterimol/B4: 8.49261	Sterimol/L: 15.9057

Surface and Volume Properties
Accessible surface: 589.643	Positive charged surface: 396.203	Negative charged surface: 193.44	Volume: 319.625
Hydrophobic surface: 488.117	Hydrophilic surface: 101.526

Pharmacophoric Properties
Hydrogen bond donors: 0	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.