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MMsINC code: MMs01947837

Type: Neutral
Formula: C₁₈H₂₄N₄O₃

SMILES:

O=C1N=C(NC(C1C(OCC)=O)c1ccccc1)N1CCN(CC1)C

InChI:

InChI=1/C18H24N4O3/c1-3-25-17(24)14-15(13-7-5-4-6-8-13)19-18(20-16(14)23)22-11-9-21(2)10-12-22/h4-8,14-15H,3,9-12H2,1-2H3,(H,19,20,23)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.065 kcal/mol

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -2.43575	SlogP: 0.7357	Reactive groups: 0

Topological Properties
Globularity: 0.0970945	Sterimol/B1: 2.2636	Sterimol/B2: 3.54464	Sterimol/B3: 4.36331
Sterimol/B4: 8.54493	Sterimol/L: 17.0547

Surface and Volume Properties
Accessible surface: 593.161	Positive charged surface: 460.669	Negative charged surface: 132.492	Volume: 329.5
Hydrophobic surface: 483.992	Hydrophilic surface: 109.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01947838
IBS-ZINC05451089