MMsINC Database Search


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MMsINC code: MMs03422257

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(CCCC)c1ccc(cc1)C(O\N=C(\C)/c1cc(C)c(cc1)C)=O

InChI:

InChI=1/C21H25NO3/c1-5-6-13-24-20-11-9-18(10-12-20)21(23)25-22-17(4)19-8-7-15(2)16(3)14-19/h7-12,14H,5-6,13H2,1-4H3/b22-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.267 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -6.0308	SlogP: 5.06334	Reactive groups: 0

Topological Properties
Globularity: 0.027943	Sterimol/B1: 3.20529	Sterimol/B2: 3.60897	Sterimol/B3: 3.76156
Sterimol/B4: 8.19675	Sterimol/L: 17.5427

Surface and Volume Properties
Accessible surface: 659.337	Positive charged surface: 420.542	Negative charged surface: 238.795	Volume: 351.125
Hydrophobic surface: 572.597	Hydrophilic surface: 86.74

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.