MMsINC Database Search


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MMsINC code: MMs03525570

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CCCC)c1ccc(NC(=O)N\N=C\C=C/c2ccccc2)cc1

InChI:

InChI=1/C20H23N3O2/c1-2-3-16-25-19-13-11-18(12-14-19)22-20(24)23-21-15-7-10-17-8-5-4-6-9-17/h4-15H,2-3,16H2,1H3,(H2,22,23,24)/b10-7-,21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4964 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -5.03573	SlogP: 4.6862	Reactive groups: 0

Topological Properties
Globularity: 0.00860074	Sterimol/B1: 2.73662	Sterimol/B2: 2.76889	Sterimol/B3: 4.13112
Sterimol/B4: 4.57916	Sterimol/L: 23.5994

Surface and Volume Properties
Accessible surface: 671.555	Positive charged surface: 424.202	Negative charged surface: 247.353	Volume: 345.625
Hydrophobic surface: 548.346	Hydrophilic surface: 123.209

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.