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MMsINC code: MMs03460636

Type: Ionized
Formula: C₁₈H₂₁N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3c(cccc3)c(N)c2ccc1

InChI:

InChI=1/C18H20N4O/c1-22(2)11-10-20-18(23)14-8-5-7-13-16(19)12-6-3-4-9-15(12)21-17(13)14/h3-9H,10-11H2,1-2H3,(H2,19,21)(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8962 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -3.56061	SlogP: 0.8445	Reactive groups: 0

Topological Properties
Globularity: 0.0419841	Sterimol/B1: 2.44677	Sterimol/B2: 4.56474	Sterimol/B3: 6.1355
Sterimol/B4: 6.31348	Sterimol/L: 15.3796

Surface and Volume Properties
Accessible surface: 557.935	Positive charged surface: 398.02	Negative charged surface: 150.348	Volume: 309.5
Hydrophobic surface: 406.462	Hydrophilic surface: 151.473

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03460635
PUBCHEM-ZINC05957862