MMsINC Database Search


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MMsINC code: MMs02377278

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

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

InChI:

InChI=1/C17H19NO/c1-3-12-19-17-10-6-15(7-11-17)13-18-16-8-4-14(2)5-9-16/h4-11,13H,3,12H2,1-2H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0599 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.3629	SlogP: 4.53442	Reactive groups: 0

Topological Properties
Globularity: 0.0161953	Sterimol/B1: 2.3988	Sterimol/B2: 2.50257	Sterimol/B3: 2.96372
Sterimol/B4: 5.81027	Sterimol/L: 19.3191

Surface and Volume Properties
Accessible surface: 554.895	Positive charged surface: 358.595	Negative charged surface: 196.301	Volume: 274.625
Hydrophobic surface: 508.799	Hydrophilic surface: 46.096

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.