MMsINC Database Search


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MMsINC code: MMs00341054

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(NCCCNC(=O)Cc1ccccc1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8729 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.6295	SlogP: 1.56037	Reactive groups: 0

Topological Properties
Globularity: 0.0250766	Sterimol/B1: 3.29309	Sterimol/B2: 3.61715	Sterimol/B3: 3.61869
Sterimol/B4: 4.82702	Sterimol/L: 20.8049

Surface and Volume Properties
Accessible surface: 601.577	Positive charged surface: 402.462	Negative charged surface: 199.116	Volume: 298.875
Hydrophobic surface: 492.216	Hydrophilic surface: 109.361

Pharmacophoric Properties
Hydrogen bond donors: 2	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.