MMsINC Database Search


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MMsINC code: MMs02129415

Type: Neutral
Formula: C₁₉H₂₂N₃+

SMILES:

[NH+]1(CCN(CC1)c1c2c([nH]cc2)ccc1)Cc1ccccc1

InChI:

InChI=1/C19H21N3/c1-2-5-16(6-3-1)15-21-11-13-22(14-12-21)19-8-4-7-18-17(19)9-10-20-18/h1-10,20H,11-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5534 kcal/mol

Physical Properties
Molecular Weight: 292.406 g/mol	logS: -3.39243	SlogP: 2.3394	Reactive groups: 0

Topological Properties
Globularity: 0.0781041	Sterimol/B1: 3.61144	Sterimol/B2: 4.03889	Sterimol/B3: 4.28659
Sterimol/B4: 5.45309	Sterimol/L: 16.4951

Surface and Volume Properties
Accessible surface: 553.7	Positive charged surface: 367.566	Negative charged surface: 181.514	Volume: 310.375
Hydrophobic surface: 471.828	Hydrophilic surface: 81.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

MMs02129416
MAYBRIDGE-ZINC00084588