MMsINC Database Search


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MMsINC code: MMs02687644

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

o1cccc1CNC(=O)\C(=C\c1ccccc1)\C

InChI:

InChI=1/C15H15NO2/c1-12(10-13-6-3-2-4-7-13)15(17)16-11-14-8-5-9-18-14/h2-10H,11H2,1H3,(H,16,17)/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6478 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.57325	SlogP: 3.2657	Reactive groups: 0

Topological Properties
Globularity: 0.0672941	Sterimol/B1: 2.12076	Sterimol/B2: 2.59632	Sterimol/B3: 4.04757
Sterimol/B4: 7.10362	Sterimol/L: 15.1191

Surface and Volume Properties
Accessible surface: 490.467	Positive charged surface: 280.398	Negative charged surface: 210.069	Volume: 245
Hydrophobic surface: 450.29	Hydrophilic surface: 40.177

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

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Ions/Tautomers related molecules: no related molecules available.