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MMsINC code: MMs02327835

Type: Ionized
Formula: C₁₈H₂₄N₅O₂+

SMILES:

O=C1N(CC)C(=O)N(c2nc([nH]c12)Cc1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C18H23N5O2/c1-4-22-17(24)15-16(23(18(22)25)11-10-21(2)3)20-14(19-15)12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.143749 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -2.62978	SlogP: 0.54707	Reactive groups: 0

Topological Properties
Globularity: 0.123415	Sterimol/B1: 2.35315	Sterimol/B2: 3.85054	Sterimol/B3: 3.99312
Sterimol/B4: 11.0078	Sterimol/L: 13.9737

Surface and Volume Properties
Accessible surface: 621.253	Positive charged surface: 461.372	Negative charged surface: 159.881	Volume: 341.25
Hydrophobic surface: 447.561	Hydrophilic surface: 173.692

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02327834
NCID-ZINC01697223