MMsINC Database Search


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MMsINC code: MMs02039253

Type: Neutral
Formula: C₁₉H₂₃N₃+2

SMILES:

[nH+]1c2c([nH]c1C1CC[NH+](CC1)Cc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6612 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -3.71538	SlogP: 2.2109	Reactive groups: 0

Topological Properties
Globularity: 0.0746962	Sterimol/B1: 2.57144	Sterimol/B2: 3.20141	Sterimol/B3: 4.67331
Sterimol/B4: 5.76463	Sterimol/L: 17.8031

Surface and Volume Properties
Accessible surface: 570.718	Positive charged surface: 400.961	Negative charged surface: 169.757	Volume: 312.625
Hydrophobic surface: 493.295	Hydrophilic surface: 77.423

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

MMs02039255
IFLAB-ZINC04315200