MMsINC Database Search


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MMsINC code: MMs02458244

Type: Ionized
Formula: C₁₈H₂₅N₄+

SMILES:

[NH2+]1Cc2c(NCCNc3c(CNCC1)cccc3)cccc2

InChI:

InChI=1/C18H24N4/c1-3-7-17-15(5-1)13-19-9-10-20-14-16-6-2-4-8-18(16)22-12-11-21-17/h1-8,19-22H,9-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0307 kcal/mol

Physical Properties
Molecular Weight: 297.426 g/mol	logS: -2.37759	SlogP: 1.91	Reactive groups: 0

Topological Properties
Globularity: 0.0562113	Sterimol/B1: 3.24947	Sterimol/B2: 3.60459	Sterimol/B3: 4.4628
Sterimol/B4: 5.81352	Sterimol/L: 16.1546

Surface and Volume Properties
Accessible surface: 543.938	Positive charged surface: 401.958	Negative charged surface: 141.98	Volume: 319.125
Hydrophobic surface: 484.039	Hydrophilic surface: 59.899

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02458242
NCID-ZINC05390234