MMsINC Database Search


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MMsINC code: MMs00708222

Type: Ionized
Formula: C₂₄H₂₉N₄+

SMILES:

[NH+](CCn1c2c(nc1NCc1c3c(ccc1)cccc3)cccc2)(CC)CC

InChI:

InChI=1/C24H28N4/c1-3-27(4-2)16-17-28-23-15-8-7-14-22(23)26-24(28)25-18-20-12-9-11-19-10-5-6-13-21(19)20/h5-15H,3-4,16-18H2,1-2H3,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2802 kcal/mol

Physical Properties
Molecular Weight: 373.524 g/mol	logS: -6.27049	SlogP: 4.2591	Reactive groups: 0

Topological Properties
Globularity: 0.154173	Sterimol/B1: 2.33071	Sterimol/B2: 4.29224	Sterimol/B3: 4.6239
Sterimol/B4: 10.1832	Sterimol/L: 15.7619

Surface and Volume Properties
Accessible surface: 652.533	Positive charged surface: 420.757	Negative charged surface: 226.383	Volume: 402.875
Hydrophobic surface: 562.895	Hydrophilic surface: 89.638

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00708220
CHEMBRIDGE-ZINC02361439