MMsINC Database Search


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MMsINC code: MMs03381096

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.192 kcal/mol

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

Topological Properties
Globularity: 0.0457373	Sterimol/B1: 2.83332	Sterimol/B2: 3.6031	Sterimol/B3: 3.78083
Sterimol/B4: 6.66628	Sterimol/L: 16.7918

Surface and Volume Properties
Accessible surface: 562.46	Positive charged surface: 398.378	Negative charged surface: 164.082	Volume: 292.75
Hydrophobic surface: 480.838	Hydrophilic surface: 81.622

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.