MMsINC Database Search


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MMsINC code: MMs02678473

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O(CC)c1ccc(cc1)-c1nnc(n1-c1ccccc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.082 kcal/mol

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

Topological Properties
Globularity: 0.0409869	Sterimol/B1: 3.22943	Sterimol/B2: 3.80405	Sterimol/B3: 5.42123
Sterimol/B4: 5.49217	Sterimol/L: 17.724

Surface and Volume Properties
Accessible surface: 595.532	Positive charged surface: 385.959	Negative charged surface: 209.573	Volume: 334.625
Hydrophobic surface: 512.707	Hydrophilic surface: 82.825

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.