MMsINC Database Search


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MMsINC code: MMs00112890

Type: Ionized
Formula: C₂₁H₂₅N₄O+

SMILES:

O=C(Nc1cc(nc2c1cccc2)N(C)C)C[NH+](Cc1ccccc1)C

InChI:

InChI=1/C21H24N4O/c1-24(2)20-13-19(17-11-7-8-12-18(17)22-20)23-21(26)15-25(3)14-16-9-5-4-6-10-16/h4-13H,14-15H2,1-3H3,(H,22,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0095 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -4.05558	SlogP: 2.2206	Reactive groups: 0

Topological Properties
Globularity: 0.057055	Sterimol/B1: 2.54588	Sterimol/B2: 3.50256	Sterimol/B3: 3.92903
Sterimol/B4: 9.50448	Sterimol/L: 17.2122

Surface and Volume Properties
Accessible surface: 657.464	Positive charged surface: 474.666	Negative charged surface: 177.644	Volume: 365.375
Hydrophobic surface: 585.048	Hydrophilic surface: 72.416

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00112889
ASINEX-ZINC00298832