MMsINC Database Search


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MMsINC code: MMs00702333

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(NCCCC(=O)NCc1ccccc1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7932 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.29703	SlogP: 2.1744	Reactive groups: 0

Topological Properties
Globularity: 0.0255815	Sterimol/B1: 3.19027	Sterimol/B2: 3.61707	Sterimol/B3: 3.61997
Sterimol/B4: 4.28307	Sterimol/L: 20.7571

Surface and Volume Properties
Accessible surface: 598.073	Positive charged surface: 401.522	Negative charged surface: 196.551	Volume: 296.125
Hydrophobic surface: 485.894	Hydrophilic surface: 112.179

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.