MMsINC Database Search


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MMsINC code: MMs02147306

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C1CC1)CC

InChI:

InChI=1/C15H15NO2/c1-2-18-15(17)12-9-14(10-7-8-10)16-13-6-4-3-5-11(12)13/h3-6,9-10H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0672 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.29725	SlogP: 3.2889	Reactive groups: 0

Topological Properties
Globularity: 0.0402123	Sterimol/B1: 2.67919	Sterimol/B2: 3.3472	Sterimol/B3: 5.58194
Sterimol/B4: 6.50283	Sterimol/L: 13.3651

Surface and Volume Properties
Accessible surface: 488.475	Positive charged surface: 307.1	Negative charged surface: 175.96	Volume: 244
Hydrophobic surface: 371.917	Hydrophilic surface: 116.558

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.