MMsINC Database Search


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MMsINC code: MMs02995919

Type: Ionized
Formula: C₁₉H₂₁N₄+

SMILES:

[NH+]1(CCN(CC1)c1nc2c(nc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C19H20N4/c1-2-6-16(7-3-1)15-22-10-12-23(13-11-22)19-14-20-17-8-4-5-9-18(17)21-19/h1-9,14H,10-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.18 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -2.71299	SlogP: 1.8013	Reactive groups: 0

Topological Properties
Globularity: 0.051619	Sterimol/B1: 3.20022	Sterimol/B2: 3.54994	Sterimol/B3: 3.8025
Sterimol/B4: 5.0297	Sterimol/L: 18.6143

Surface and Volume Properties
Accessible surface: 571.646	Positive charged surface: 401.487	Negative charged surface: 170.159	Volume: 315.125
Hydrophobic surface: 498.58	Hydrophilic surface: 73.066

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

search links for this molecule:

Parent related molecule:

MMs02995918
PUBCHEM-ZINC03116829