MMsINC Database Search


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MMsINC code: MMs02688364

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(NCc1ccc(cc1)CNC(=O)c1ccncc1)c1ccncc1

InChI:

InChI=1/C20H18N4O2/c25-19(17-5-9-21-10-6-17)23-13-15-1-2-16(4-3-15)14-24-20(26)18-7-11-22-12-8-18/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)=54.6029 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -2.69666	SlogP: 2.8694	Reactive groups: 0

Topological Properties
Globularity: 0.021897	Sterimol/B1: 2.42029	Sterimol/B2: 4.10498	Sterimol/B3: 4.81529
Sterimol/B4: 4.85561	Sterimol/L: 21.7347

Surface and Volume Properties
Accessible surface: 637.052	Positive charged surface: 429.992	Negative charged surface: 207.061	Volume: 337.875
Hydrophobic surface: 509.54	Hydrophilic surface: 127.512

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.