MMsINC Database Search


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MMsINC code: MMs01123086

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

o1nc(nc1-c1ccccc1C)CC(=O)N1CC(N(CC1)C(=O)C)C

InChI:

InChI=1/C18H22N4O3/c1-12-6-4-5-7-15(12)18-19-16(20-25-18)10-17(24)21-8-9-22(14(3)23)13(2)11-21/h4-7,13H,8-11H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.462 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -4.30925	SlogP: 1.66669	Reactive groups: 0

Topological Properties
Globularity: 0.070461	Sterimol/B1: 2.56823	Sterimol/B2: 2.84466	Sterimol/B3: 4.71477
Sterimol/B4: 5.76415	Sterimol/L: 18.2273

Surface and Volume Properties
Accessible surface: 604.035	Positive charged surface: 394.578	Negative charged surface: 209.457	Volume: 322.75
Hydrophobic surface: 479.349	Hydrophilic surface: 124.686

Pharmacophoric Properties
Hydrogen bond donors: 0	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.