MMsINC Database Search


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MMsINC code: MMs00680271

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(C)c1cc(C)c(cc1C)\C=C\1/C(=O)N(C2CCCCC2)C(=O)NC/1=O

InChI:

InChI=1/C20H24N2O4/c1-12-10-17(26-3)13(2)9-14(12)11-16-18(23)21-20(25)22(19(16)24)15-7-5-4-6-8-15/h9-11,15H,4-8H2,1-3H3,(H,21,23,25)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0728 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.86102	SlogP: 3.10654	Reactive groups: 0

Topological Properties
Globularity: 0.123363	Sterimol/B1: 2.3381	Sterimol/B2: 2.43575	Sterimol/B3: 6.11121
Sterimol/B4: 8.56794	Sterimol/L: 15.1731

Surface and Volume Properties
Accessible surface: 607.106	Positive charged surface: 440.658	Negative charged surface: 166.448	Volume: 341.625
Hydrophobic surface: 490.195	Hydrophilic surface: 116.911

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.