MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02671003

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C1C=C(NC(=C1)CCc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H17NO/c21-18-13-17(12-11-15-7-3-1-4-8-15)20-19(14-18)16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9136 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -4.4596	SlogP: 3.71647	Reactive groups: 1

Topological Properties
Globularity: 0.0159957	Sterimol/B1: 2.77845	Sterimol/B2: 2.83016	Sterimol/B3: 3.79633
Sterimol/B4: 7.18973	Sterimol/L: 16.6975

Surface and Volume Properties
Accessible surface: 535.743	Positive charged surface: 281.175	Negative charged surface: 254.567	Volume: 284.75
Hydrophobic surface: 480.984	Hydrophilic surface: 54.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.