MMsINC Database Search


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MMsINC code: MMs02377276

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

O(CCCCCC)c1ccc(cc1)\C=N\c1ccc(cc1)C

InChI:

InChI=1/C20H25NO/c1-3-4-5-6-15-22-20-13-9-18(10-14-20)16-21-19-11-7-17(2)8-12-19/h7-14,16H,3-6,15H2,1-2H3/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9974 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -5.90856	SlogP: 5.70472	Reactive groups: 0

Topological Properties
Globularity: 0.0122012	Sterimol/B1: 2.72366	Sterimol/B2: 2.88609	Sterimol/B3: 2.99551
Sterimol/B4: 5.94035	Sterimol/L: 22.6867

Surface and Volume Properties
Accessible surface: 646.263	Positive charged surface: 438.676	Negative charged surface: 207.587	Volume: 328
Hydrophobic surface: 600.117	Hydrophilic surface: 46.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.