MMsINC Database Search


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MMsINC code: MMs00845360

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3614 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.74516	SlogP: 3.25327	Reactive groups: 0

Topological Properties
Globularity: 0.038583	Sterimol/B1: 2.68332	Sterimol/B2: 3.25087	Sterimol/B3: 3.40697
Sterimol/B4: 3.61131	Sterimol/L: 17.3523

Surface and Volume Properties
Accessible surface: 497.704	Positive charged surface: 332.598	Negative charged surface: 165.107	Volume: 246.75
Hydrophobic surface: 426.702	Hydrophilic surface: 71.002

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.