MMsINC Database Search


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MMsINC code: MMs00736997

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O(C(C)C)c1ccc(cc1)\C=N\NC(=O)C(=O)NC1CCCCC1

InChI:

InChI=1/C18H25N3O3/c1-13(2)24-16-10-8-14(9-11-16)12-19-21-18(23)17(22)20-15-6-4-3-5-7-15/h8-13,15H,3-7H2,1-2H3,(H,20,22)(H,21,23)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5368 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -4.11876	SlogP: 2.3728	Reactive groups: 0

Topological Properties
Globularity: 0.0200706	Sterimol/B1: 2.12536	Sterimol/B2: 3.52457	Sterimol/B3: 4.28165
Sterimol/B4: 4.64754	Sterimol/L: 22.2867

Surface and Volume Properties
Accessible surface: 656.166	Positive charged surface: 448.394	Negative charged surface: 207.772	Volume: 332.375
Hydrophobic surface: 479.4	Hydrophilic surface: 176.766

Pharmacophoric Properties
Hydrogen bond donors: 2	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.