MMsINC Database Search


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MMsINC code: MMs02008156

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C21H18N4O2/c1-2-27-18-9-7-15(8-10-18)20(26)23-17-6-3-5-16(13-17)19-14-25-12-4-11-22-21(25)24-19/h3-14H,2H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.757 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -5.80586	SlogP: 4.3877	Reactive groups: 0

Topological Properties
Globularity: 0.0135565	Sterimol/B1: 2.49742	Sterimol/B2: 3.72876	Sterimol/B3: 4.72188
Sterimol/B4: 7.28872	Sterimol/L: 21.012

Surface and Volume Properties
Accessible surface: 648.677	Positive charged surface: 389.932	Negative charged surface: 258.745	Volume: 344.25
Hydrophobic surface: 487.42	Hydrophilic surface: 161.257

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.