MMsINC Database Search


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MMsINC code: MMs00277832

Type: Tautomer
Formula: C₂₁H₂₅N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ncccc1)Cc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H23N3/c1-2-6-20-15-18(8-9-19(20)5-1)16-23-11-13-24(14-12-23)17-21-7-3-4-10-22-21/h1-10,15H,11-14,16-17H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.189 kcal/mol

Physical Properties
Molecular Weight: 319.452 g/mol	logS: -3.79484	SlogP: 1.2512	Reactive groups: 0

Topological Properties
Globularity: 0.0716208	Sterimol/B1: 2.72659	Sterimol/B2: 3.35681	Sterimol/B3: 4.64969
Sterimol/B4: 6.27526	Sterimol/L: 18.2046

Surface and Volume Properties
Accessible surface: 607.423	Positive charged surface: 433.056	Negative charged surface: 165.342	Volume: 343.75
Hydrophobic surface: 565.841	Hydrophilic surface: 41.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs00277831
ASINEX-ZINC02770420