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MMsINC code: MMs01680308

Type: Neutral
Formula: C₁₈H₁₉N₄O₃+

SMILES:

OCc1[nH+]c2c(n1CC(=O)NC(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C18H18N4O3/c23-12-16-20-14-8-4-5-9-15(14)22(16)11-17(24)21-18(25)19-10-13-6-2-1-3-7-13/h1-9,23H,10-12H2,(H2,19,21,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4877 kcal/mol

Physical Properties
Molecular Weight: 339.375 g/mol	logS: -3.44604	SlogP: 1.7729	Reactive groups: 0

Topological Properties
Globularity: 0.0390869	Sterimol/B1: 2.55118	Sterimol/B2: 4.12472	Sterimol/B3: 4.98129
Sterimol/B4: 5.53198	Sterimol/L: 19.3364

Surface and Volume Properties
Accessible surface: 610.268	Positive charged surface: 390.165	Negative charged surface: 220.103	Volume: 322.75
Hydrophobic surface: 418.818	Hydrophilic surface: 191.45

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs01680309
ENAMINE-ZINC06589266