MMsINC Database Search


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MMsINC code: MMs00707621

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

Oc1ccccc1CNc1cc2ncn(c2cc1)CCC

InChI:

InChI=1/C17H19N3O/c1-2-9-20-12-19-15-10-14(7-8-16(15)20)18-11-13-5-3-4-6-17(13)21/h3-8,10,12,18,21H,2,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5105 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.42998	SlogP: 4.2968	Reactive groups: 0

Topological Properties
Globularity: 0.0538227	Sterimol/B1: 2.15579	Sterimol/B2: 3.74053	Sterimol/B3: 3.88742
Sterimol/B4: 6.15322	Sterimol/L: 18.0049

Surface and Volume Properties
Accessible surface: 550.38	Positive charged surface: 363.389	Negative charged surface: 186.991	Volume: 287.5
Hydrophobic surface: 440.424	Hydrophilic surface: 109.956

Pharmacophoric Properties
Hydrogen bond donors: 2	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.