MMsINC Database Search


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MMsINC code: MMs02198507

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

OC(=O)\C=C\c1ccc(cc1)-c1ncc(cc1)CC

InChI:

InChI=1/C16H15NO2/c1-2-12-5-9-15(17-11-12)14-7-3-13(4-8-14)6-10-16(18)19/h3-11H,2H2,1H3,(H,18,19)/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7971 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.67283	SlogP: 3.40877	Reactive groups: 0

Topological Properties
Globularity: 0.0140696	Sterimol/B1: 2.03182	Sterimol/B2: 3.44664	Sterimol/B3: 3.49102
Sterimol/B4: 4.33661	Sterimol/L: 18.3292

Surface and Volume Properties
Accessible surface: 514.66	Positive charged surface: 287.135	Negative charged surface: 221.037	Volume: 253.5
Hydrophobic surface: 372.963	Hydrophilic surface: 141.697

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02198508
NANOSIN-ZINC01515549