MMsINC Database Search


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MMsINC code: MMs00895672

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)N1CCC(CC1)C

InChI:

InChI=1/C18H22N4O3/c1-13-6-8-21(9-7-13)17(24)10-19-16(23)11-22-12-20-15-5-3-2-4-14(15)18(22)25/h2-5,12-13H,6-11H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7232 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -3.49026	SlogP: 1.1769	Reactive groups: 0

Topological Properties
Globularity: 0.0425754	Sterimol/B1: 2.38587	Sterimol/B2: 3.49982	Sterimol/B3: 3.8742
Sterimol/B4: 6.18171	Sterimol/L: 19.5723

Surface and Volume Properties
Accessible surface: 618.058	Positive charged surface: 430.077	Negative charged surface: 187.981	Volume: 326.125
Hydrophobic surface: 447.273	Hydrophilic surface: 170.785

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.