MMsINC Database Search


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MMsINC code: MMs00605367

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O(C(=O)c1cc(C)c(NC(=O)CNC(=O)C2CCCCC2)cc1)C

InChI:

InChI=1/C18H24N2O4/c1-12-10-14(18(23)24-2)8-9-15(12)20-16(21)11-19-17(22)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3482 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -4.15626	SlogP: 2.41662	Reactive groups: 0

Topological Properties
Globularity: 0.0271137	Sterimol/B1: 2.13684	Sterimol/B2: 2.72837	Sterimol/B3: 3.88947
Sterimol/B4: 8.44729	Sterimol/L: 19.4947

Surface and Volume Properties
Accessible surface: 622.564	Positive charged surface: 451.663	Negative charged surface: 170.901	Volume: 323.75
Hydrophobic surface: 507.581	Hydrophilic surface: 114.983

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.