MMsINC Database Search


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MMsINC code: MMs02584646

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(CCCC)c1ccc(cc1)C1N(N=C(C1)c1ccc(O)cc1)C(=O)C

InChI:

InChI=1/C21H24N2O3/c1-3-4-13-26-19-11-7-17(8-12-19)21-14-20(22-23(21)15(2)24)16-5-9-18(25)10-6-16/h5-12,21,25H,3-4,13-14H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8269 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.50171	SlogP: 4.3642	Reactive groups: 0

Topological Properties
Globularity: 0.106891	Sterimol/B1: 3.52559	Sterimol/B2: 3.9575	Sterimol/B3: 5.45723
Sterimol/B4: 7.58018	Sterimol/L: 18.8847

Surface and Volume Properties
Accessible surface: 663.505	Positive charged surface: 435.215	Negative charged surface: 228.29	Volume: 352
Hydrophobic surface: 541.584	Hydrophilic surface: 121.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.