MMsINC Database Search


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MMsINC code: MMs02904615

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(CCCCC)c1ccc(cc1)\C=N\c1ccc(cc1)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2586 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -5.62836	SlogP: 5.1829	Reactive groups: 0

Topological Properties
Globularity: 0.0131896	Sterimol/B1: 2.7957	Sterimol/B2: 2.85625	Sterimol/B3: 3.56216
Sterimol/B4: 6.20174	Sterimol/L: 25.1482

Surface and Volume Properties
Accessible surface: 703.394	Positive charged surface: 477.229	Negative charged surface: 226.165	Volume: 355.375
Hydrophobic surface: 592.788	Hydrophilic surface: 110.606

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.