MMsINC Database Search


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MMsINC code: MMs00806062

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(NCCNC(=O)c1ncccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H19N3O2/c25-20(23-14-15-24-21(26)19-8-4-5-13-22-19)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13H,14-15H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6477 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.79264	SlogP: 2.9084	Reactive groups: 0

Topological Properties
Globularity: 0.00200067	Sterimol/B1: 2.3749	Sterimol/B2: 2.37604	Sterimol/B3: 3.49479
Sterimol/B4: 5.43942	Sterimol/L: 22.88

Surface and Volume Properties
Accessible surface: 644.082	Positive charged surface: 361.984	Negative charged surface: 271.027	Volume: 341.5
Hydrophobic surface: 538.773	Hydrophilic surface: 105.309

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.