MMsINC Database Search


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MMsINC code: MMs00096656

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)c1n(C)c(nc1)C(C)C

InChI:

InChI=1/C15H18N2O2/c1-10(2)15-16-9-13(17(15)3)14(18)11-5-7-12(19-4)8-6-11/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3422 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.55505	SlogP: 3.1423	Reactive groups: 0

Topological Properties
Globularity: 0.0433392	Sterimol/B1: 2.23657	Sterimol/B2: 3.31558	Sterimol/B3: 4.89673
Sterimol/B4: 5.00331	Sterimol/L: 16.4555

Surface and Volume Properties
Accessible surface: 503.496	Positive charged surface: 365.679	Negative charged surface: 137.817	Volume: 262.75
Hydrophobic surface: 409.184	Hydrophilic surface: 94.312

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.