MMsINC Database Search


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MMsINC code: MMs01746924

Type: Neutral
Formula: C₂₀H₂₀N₃+

SMILES:

[nH+]1c2c(n(CC)c1NCc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C20H19N3/c1-2-23-19-13-6-5-12-18(19)22-20(23)21-14-16-10-7-9-15-8-3-4-11-17(15)16/h3-13H,2,14H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8777 kcal/mol

Physical Properties
Molecular Weight: 302.401 g/mol	logS: -6.04539	SlogP: 4.7734	Reactive groups: 0

Topological Properties
Globularity: 0.16294	Sterimol/B1: 2.11979	Sterimol/B2: 2.50446	Sterimol/B3: 6.58234
Sterimol/B4: 7.04365	Sterimol/L: 15.8738

Surface and Volume Properties
Accessible surface: 562.184	Positive charged surface: 349.472	Negative charged surface: 204.03	Volume: 316.25
Hydrophobic surface: 489.401	Hydrophilic surface: 72.783

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

MMs01746925
IBS-ZINC00527682