MMsINC Database Search


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MMsINC code: MMs00059762

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(NCc1ncccc1)c1ccc(cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C20H18N4O2/c25-19(23-13-17-5-1-3-11-21-17)15-7-9-16(10-8-15)20(26)24-14-18-6-2-4-12-22-18/h1-12H,13-14H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.931 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -3.0025	SlogP: 2.8694	Reactive groups: 0

Topological Properties
Globularity: 0.040411	Sterimol/B1: 2.7749	Sterimol/B2: 3.15231	Sterimol/B3: 4.81071
Sterimol/B4: 8.13453	Sterimol/L: 17.0111

Surface and Volume Properties
Accessible surface: 649.366	Positive charged surface: 403.233	Negative charged surface: 246.132	Volume: 335.125
Hydrophobic surface: 526.929	Hydrophilic surface: 122.437

Pharmacophoric Properties
Hydrogen bond donors: 2	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.