MMsINC Database Search


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MMsINC code: MMs02108845

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O(C)c1ccc(cc1)CN1CCn2nc(cc2C1=O)C(=O)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9742 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -2.82858	SlogP: 2.2187	Reactive groups: 0

Topological Properties
Globularity: 0.0696245	Sterimol/B1: 2.57237	Sterimol/B2: 3.29246	Sterimol/B3: 4.56897
Sterimol/B4: 6.91923	Sterimol/L: 19.1556

Surface and Volume Properties
Accessible surface: 619.85	Positive charged surface: 434.908	Negative charged surface: 184.942	Volume: 331.875
Hydrophobic surface: 458.471	Hydrophilic surface: 161.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.