MMsINC Database Search


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MMsINC code: MMs00584805

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(Nc1ccccc1)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C17H19N3O/c21-17(18-15-7-3-1-4-8-15)20-13-11-19(12-14-20)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.63 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.19279	SlogP: 3.0407	Reactive groups: 0

Topological Properties
Globularity: 0.0411707	Sterimol/B1: 2.46003	Sterimol/B2: 3.79071	Sterimol/B3: 3.92241
Sterimol/B4: 4.52095	Sterimol/L: 17.6845

Surface and Volume Properties
Accessible surface: 531.635	Positive charged surface: 344.263	Negative charged surface: 187.372	Volume: 283.875
Hydrophobic surface: 485.657	Hydrophilic surface: 45.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.