MMsINC Database Search


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MMsINC code: MMs01931617

Type: Neutral
Formula: C₁₈H₂₄N₄O₃

SMILES:

O(CC)C(=O)N1CCC(NC(=O)CCc2[nH]c3c(n2)cccc3)CC1

InChI:

InChI=1/C18H24N4O3/c1-2-25-18(24)22-11-9-13(10-12-22)19-17(23)8-7-16-20-14-5-3-4-6-15(14)21-16/h3-6,13H,2,7-12H2,1H3,(H,19,23)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.74803 kcal/mol

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -2.74891	SlogP: 2.23257	Reactive groups: 0

Topological Properties
Globularity: 0.0332394	Sterimol/B1: 2.30208	Sterimol/B2: 2.91174	Sterimol/B3: 3.97083
Sterimol/B4: 6.6046	Sterimol/L: 21.8292

Surface and Volume Properties
Accessible surface: 656.204	Positive charged surface: 479.908	Negative charged surface: 176.297	Volume: 334.5
Hydrophobic surface: 513.341	Hydrophilic surface: 142.863

Pharmacophoric Properties
Hydrogen bond donors: 3	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.