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MMsINC code: MMs01970926

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O1CCN(CC1)CCCNC(=O)C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C18H22N4O3/c23-17(20-8-3-9-22-10-12-25-13-11-22)18(24)21-16-6-1-5-15-14(16)4-2-7-19-15/h1-2,4-7H,3,8-13H2,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.726 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -2.73922	SlogP: 1.0118	Reactive groups: 0

Topological Properties
Globularity: 0.0247653	Sterimol/B1: 2.53664	Sterimol/B2: 2.64574	Sterimol/B3: 4.41791
Sterimol/B4: 7.09216	Sterimol/L: 20.6617

Surface and Volume Properties
Accessible surface: 622.93	Positive charged surface: 458.98	Negative charged surface: 158.454	Volume: 327
Hydrophobic surface: 498.016	Hydrophilic surface: 124.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

MMs01970927
IBS-ZINC06760401