MMsINC Database Search


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MMsINC code: MMs01123085

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.997 kcal/mol

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

Topological Properties
Globularity: 0.0573044	Sterimol/B1: 2.39564	Sterimol/B2: 3.29988	Sterimol/B3: 4.01412
Sterimol/B4: 6.50482	Sterimol/L: 18.3053

Surface and Volume Properties
Accessible surface: 602.742	Positive charged surface: 381.649	Negative charged surface: 221.093	Volume: 328.75
Hydrophobic surface: 474.412	Hydrophilic surface: 128.33

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.