MMsINC Database Search


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MMsINC code: MMs01058869

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(NCc1cc(ccc1)C)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C21H18N4O/c1-15-4-2-5-16(12-15)13-23-21(26)17-7-9-18(10-8-17)25-14-24-19-6-3-11-22-20(19)25/h2-12,14H,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1971 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.88932	SlogP: 3.92532	Reactive groups: 0

Topological Properties
Globularity: 0.0659653	Sterimol/B1: 2.26684	Sterimol/B2: 3.58196	Sterimol/B3: 6.26251
Sterimol/B4: 6.26659	Sterimol/L: 18.4575

Surface and Volume Properties
Accessible surface: 628.671	Positive charged surface: 385.83	Negative charged surface: 242.841	Volume: 335.75
Hydrophobic surface: 546.709	Hydrophilic surface: 81.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.