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MMsINC code: MMs02642261

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)N1CCCCC1C

InChI:

InChI=1/C18H22N4O3/c1-13-6-4-5-9-22(13)17(24)10-19-16(23)11-21-12-20-15-8-3-2-7-14(15)18(21)25/h2-3,7-8,12-13H,4-6,9-11H2,1H3,(H,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0975 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -3.30225	SlogP: 1.3194	Reactive groups: 0

Topological Properties
Globularity: 0.04921	Sterimol/B1: 1.98793	Sterimol/B2: 3.79519	Sterimol/B3: 4.22269
Sterimol/B4: 6.80278	Sterimol/L: 18.7746

Surface and Volume Properties
Accessible surface: 603.255	Positive charged surface: 422.503	Negative charged surface: 180.752	Volume: 325.125
Hydrophobic surface: 450.236	Hydrophilic surface: 153.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.