MMsINC Database Search


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MMsINC code: MMs00573939

Type: Neutral
Formula: C₁₉H₂₁N₃+2

SMILES:

[nH+]1c2c(C[NH+](CC2)Cc2ccccc2)c(N)c2c1cccc2

InChI:

InChI=1/C19H19N3/c20-19-15-8-4-5-9-17(15)21-18-10-11-22(13-16(18)19)12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H2,20,21)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9478 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -3.62166	SlogP: 1.91007	Reactive groups: 0

Topological Properties
Globularity: 0.0900645	Sterimol/B1: 2.29656	Sterimol/B2: 3.41899	Sterimol/B3: 5.55276
Sterimol/B4: 5.67009	Sterimol/L: 15.5378

Surface and Volume Properties
Accessible surface: 535.385	Positive charged surface: 359.122	Negative charged surface: 171.417	Volume: 303.125
Hydrophobic surface: 439.875	Hydrophilic surface: 95.51

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

MMs00573941
CHEMBLOCK-ZINC04722756