MMsINC Database Search


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MMsINC code: MMs00709035

Type: Ionized
Formula: C₂₀H₂₅N₄+

SMILES:

[NH+]1(CCN(CC1)C)Cc1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C20H24N4/c1-22-11-13-23(14-12-22)16-20-21-18-9-5-6-10-19(18)24(20)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0444 kcal/mol

Physical Properties
Molecular Weight: 321.448 g/mol	logS: -3.1921	SlogP: 1.9477	Reactive groups: 0

Topological Properties
Globularity: 0.179509	Sterimol/B1: 3.30654	Sterimol/B2: 3.42778	Sterimol/B3: 5.11032
Sterimol/B4: 6.86043	Sterimol/L: 15.0456

Surface and Volume Properties
Accessible surface: 555.366	Positive charged surface: 418.203	Negative charged surface: 137.163	Volume: 341.25
Hydrophobic surface: 512.334	Hydrophilic surface: 43.032

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:

MMs00709033
CHEMBRIDGE-ZINC02433588