MMsINC Database Search


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MMsINC code: MMs01058863

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(NCc1ccc(cc1)C)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C21H18N4O/c1-15-4-6-16(7-5-15)13-23-21(26)17-8-10-18(11-9-17)25-14-24-19-3-2-12-22-20(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)=95.2918 kcal/mol

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

Topological Properties
Globularity: 0.0424509	Sterimol/B1: 2.5947	Sterimol/B2: 3.1475	Sterimol/B3: 4.34472
Sterimol/B4: 7.59598	Sterimol/L: 19.1125

Surface and Volume Properties
Accessible surface: 632.466	Positive charged surface: 386.176	Negative charged surface: 246.29	Volume: 337.125
Hydrophobic surface: 549.209	Hydrophilic surface: 83.257

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.