MMsINC Database Search


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MMsINC code: MMs03792531

Type: Ionized
Formula: C₁₉H₂₂N₃+

SMILES:

[NH2+](Cc1cn[nH]c1-c1ccc(cc1)C)CCc1ccccc1

InChI:

InChI=1/C19H21N3/c1-15-7-9-17(10-8-15)19-18(14-21-22-19)13-20-12-11-16-5-3-2-4-6-16/h2-10,14,20H,11-13H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8337 kcal/mol

Physical Properties
Molecular Weight: 292.406 g/mol	logS: -4.2355	SlogP: 2.95759	Reactive groups: 0

Topological Properties
Globularity: 0.081893	Sterimol/B1: 1.969	Sterimol/B2: 3.51515	Sterimol/B3: 3.71414
Sterimol/B4: 10.3898	Sterimol/L: 14.9966

Surface and Volume Properties
Accessible surface: 580.308	Positive charged surface: 387.029	Negative charged surface: 193.279	Volume: 315.25
Hydrophobic surface: 500.756	Hydrophilic surface: 79.552

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs03792530
PUBCHEM-ZINC06553780