MMsINC Database Search


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MMsINC code: MMs00090772

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O(Cc1ccccc1)c1c(nc(cc1N)C)CC

InChI:

InChI=1/C15H18N2O/c1-3-14-15(13(16)9-11(2)17-14)18-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3677 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.49445	SlogP: 3.37999	Reactive groups: 0

Topological Properties
Globularity: 0.0494354	Sterimol/B1: 2.20052	Sterimol/B2: 2.43668	Sterimol/B3: 4.11032
Sterimol/B4: 7.69893	Sterimol/L: 14.9834

Surface and Volume Properties
Accessible surface: 488.998	Positive charged surface: 319.369	Negative charged surface: 169.628	Volume: 254.75
Hydrophobic surface: 409.367	Hydrophilic surface: 79.631

Pharmacophoric Properties
Hydrogen bond donors: 1	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.