MMsINC Database Search


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MMsINC code: MMs01125531

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

o1cccc1-c1nn(c(c1)C(=O)NCc1cccnc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H18N4O2/c1-15-6-8-17(9-7-15)25-19(12-18(24-25)20-5-3-11-27-20)21(26)23-14-16-4-2-10-22-13-16/h2-13H,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5067 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -4.78415	SlogP: 4.03212	Reactive groups: 0

Topological Properties
Globularity: 0.0520506	Sterimol/B1: 2.42493	Sterimol/B2: 3.27605	Sterimol/B3: 3.94939
Sterimol/B4: 12.3577	Sterimol/L: 16.8791

Surface and Volume Properties
Accessible surface: 649.491	Positive charged surface: 386.612	Negative charged surface: 262.88	Volume: 347.125
Hydrophobic surface: 569.328	Hydrophilic surface: 80.163

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.