MMsINC Database Search


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MMsINC code: MMs00786791

Type: Ionized
Formula: C₂₁H₂₅N₄+

SMILES:

[NH+](CCN1c2c(-n3cc(nc13)-c1ccccc1)cccc2)(CC)CC

InChI:

InChI=1/C21H24N4/c1-3-23(4-2)14-15-24-19-12-8-9-13-20(19)25-16-18(22-21(24)25)17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4479 kcal/mol

Physical Properties
Molecular Weight: 333.459 g/mol	logS: -5.33758	SlogP: 2.9155	Reactive groups: 0

Topological Properties
Globularity: 0.0604707	Sterimol/B1: 2.42731	Sterimol/B2: 4.82666	Sterimol/B3: 5.52514
Sterimol/B4: 8.13363	Sterimol/L: 16.021

Surface and Volume Properties
Accessible surface: 633.31	Positive charged surface: 404.963	Negative charged surface: 228.347	Volume: 355.875
Hydrophobic surface: 538.562	Hydrophilic surface: 94.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00786789
CHEMBRIDGE-ZINC04786120