MMsINC Database Search


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MMsINC code: MMs02757482

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O(C)c1ccc(cc1)-c1c2c(nc(c1)-c1ccc(cc1)C)ncnc2N

InChI:

InChI=1/C21H18N4O/c1-13-3-5-15(6-4-13)18-11-17(14-7-9-16(26-2)10-8-14)19-20(22)23-12-24-21(19)25-18/h3-12H,1-2H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.45 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -7.49134	SlogP: 4.25802	Reactive groups: 0

Topological Properties
Globularity: 0.0319733	Sterimol/B1: 3.12289	Sterimol/B2: 3.35727	Sterimol/B3: 3.5267
Sterimol/B4: 9.3234	Sterimol/L: 17.2492

Surface and Volume Properties
Accessible surface: 592.86	Positive charged surface: 380.926	Negative charged surface: 199.761	Volume: 334.25
Hydrophobic surface: 452.659	Hydrophilic surface: 140.201

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.