MMsINC Database Search


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MMsINC code: MMs02700467

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O=C1CCCc2nc(ncc12)NC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H17N3O2/c25-19-8-4-7-18-17(19)13-22-21(23-18)24-20(26)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2,(H,22,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0709 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.01124	SlogP: 3.91487	Reactive groups: 0

Topological Properties
Globularity: 0.00490263	Sterimol/B1: 2.8655	Sterimol/B2: 2.99699	Sterimol/B3: 3.54623
Sterimol/B4: 5.03377	Sterimol/L: 20.616

Surface and Volume Properties
Accessible surface: 602.002	Positive charged surface: 344.38	Negative charged surface: 246.55	Volume: 325.75
Hydrophobic surface: 493.176	Hydrophilic surface: 108.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.