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MMsINC code: MMs01861869

Type: Ionized
Formula: C₁₈H₂₃N₄O+

SMILES:

O=C1N(C=Nc2c1[nH]c1cc(ccc12)C)CC1[NH+](CCC1)CC

InChI:

InChI=1/C18H22N4O/c1-3-21-8-4-5-13(21)10-22-11-19-16-14-7-6-12(2)9-15(14)20-17(16)18(22)23/h6-7,9,11,13,20H,3-5,8,10H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7317 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -3.65157	SlogP: 1.65912	Reactive groups: 0

Topological Properties
Globularity: 0.0509469	Sterimol/B1: 2.55893	Sterimol/B2: 2.89061	Sterimol/B3: 4.54412
Sterimol/B4: 5.89619	Sterimol/L: 17.7417

Surface and Volume Properties
Accessible surface: 577.321	Positive charged surface: 404.402	Negative charged surface: 166.997	Volume: 314.625
Hydrophobic surface: 443.932	Hydrophilic surface: 133.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01861868
IBS-ZINC02431210