MMsINC Database Search


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MMsINC code: MMs00134422

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O(CC)c1ccc(cc1)-c1nnc(n1-c1ccccc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.754 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -6.19202	SlogP: 4.395	Reactive groups: 0

Topological Properties
Globularity: 0.0390969	Sterimol/B1: 3.18707	Sterimol/B2: 3.865	Sterimol/B3: 5.45184
Sterimol/B4: 5.48716	Sterimol/L: 17.9193

Surface and Volume Properties
Accessible surface: 597.109	Positive charged surface: 373.351	Negative charged surface: 223.758	Volume: 336.25
Hydrophobic surface: 513.237	Hydrophilic surface: 83.872

Pharmacophoric Properties
Hydrogen bond donors: 0	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.