MMsINC Database Search


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MMsINC code: MMs00322030

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O1CCN(CC1)c1ncccc1C(=O)NCc1ccccc1

InChI:

InChI=1/C17H19N3O2/c21-17(19-13-14-5-2-1-3-6-14)15-7-4-8-18-16(15)20-9-11-22-12-10-20/h1-8H,9-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.61 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.57092	SlogP: 2.1146	Reactive groups: 0

Topological Properties
Globularity: 0.0928233	Sterimol/B1: 3.59362	Sterimol/B2: 3.77183	Sterimol/B3: 3.96303
Sterimol/B4: 6.12854	Sterimol/L: 15.6221

Surface and Volume Properties
Accessible surface: 556.759	Positive charged surface: 402.491	Negative charged surface: 154.268	Volume: 291.5
Hydrophobic surface: 499.567	Hydrophilic surface: 57.192

Pharmacophoric Properties
Hydrogen bond donors: 1	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.