MMsINC Database Search


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MMsINC code: MMs02520691

Type: Neutral
Formula: C₂₁H₂₃N₄+

SMILES:

[NH+]1(CCN(CC1)c1ncccn1)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H22N4/c1-2-5-19(6-3-1)20-9-7-18(8-10-20)17-24-13-15-25(16-14-24)21-22-11-4-12-23-21/h1-12H,13-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5733 kcal/mol

Physical Properties
Molecular Weight: 331.443 g/mol	logS: -5.03351	SlogP: 2.3151	Reactive groups: 0

Topological Properties
Globularity: 0.0369725	Sterimol/B1: 2.77673	Sterimol/B2: 3.63349	Sterimol/B3: 4.54703
Sterimol/B4: 5.88423	Sterimol/L: 20.1268

Surface and Volume Properties
Accessible surface: 627.622	Positive charged surface: 455.902	Negative charged surface: 167.227	Volume: 346.875
Hydrophobic surface: 571.597	Hydrophilic surface: 56.025

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs02520692
NIH-ZINC00239552