MMsINC Database Search


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MMsINC code: MMs03185293

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O=C1Nc2cc(ccc2N1CCc1ccccc1)C(=O)Nc1cccnc1

InChI:

InChI=1/C21H18N4O2/c26-20(23-17-7-4-11-22-14-17)16-8-9-19-18(13-16)24-21(27)25(19)12-10-15-5-2-1-3-6-15/h1-9,11,13-14H,10,12H2,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6474 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -4.04178	SlogP: 3.92847	Reactive groups: 0

Topological Properties
Globularity: 0.0152945	Sterimol/B1: 2.74964	Sterimol/B2: 2.91095	Sterimol/B3: 3.17053
Sterimol/B4: 7.54159	Sterimol/L: 20.4875

Surface and Volume Properties
Accessible surface: 624.596	Positive charged surface: 384.472	Negative charged surface: 240.124	Volume: 341.5
Hydrophobic surface: 497.501	Hydrophilic surface: 127.095

Pharmacophoric Properties
Hydrogen bond donors: 2	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.