MMsINC Database Search


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MMsINC code: MMs01058866

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(NC(C)c1ccccc1)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C21H18N4O/c1-15(16-6-3-2-4-7-16)24-21(26)17-9-11-18(12-10-17)25-14-23-19-8-5-13-22-20(19)25/h2-15H,1H3,(H,24,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.747 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.74261	SlogP: 4.007	Reactive groups: 0

Topological Properties
Globularity: 0.036296	Sterimol/B1: 2.45458	Sterimol/B2: 2.75803	Sterimol/B3: 4.12549
Sterimol/B4: 7.07501	Sterimol/L: 18.1022

Surface and Volume Properties
Accessible surface: 624.457	Positive charged surface: 370.864	Negative charged surface: 253.593	Volume: 334.625
Hydrophobic surface: 535.572	Hydrophilic surface: 88.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.