MMsINC Database Search


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MMsINC code: MMs00729795

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(NCc1ncccc1)c1cc(nc2c1cc(cc2)C)-c1ccncc1

InChI:

InChI=1/C22H18N4O/c1-15-5-6-20-18(12-15)19(13-21(26-20)16-7-10-23-11-8-16)22(27)25-14-17-4-2-3-9-24-17/h2-13H,14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.749 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -4.39319	SlogP: 4.19662	Reactive groups: 0

Topological Properties
Globularity: 0.0372334	Sterimol/B1: 2.09904	Sterimol/B2: 3.55621	Sterimol/B3: 3.85907
Sterimol/B4: 11.7212	Sterimol/L: 16.2632

Surface and Volume Properties
Accessible surface: 641.758	Positive charged surface: 408.602	Negative charged surface: 222.254	Volume: 345.875
Hydrophobic surface: 557.006	Hydrophilic surface: 84.752

Pharmacophoric Properties
Hydrogen bond donors: 1	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.