MMsINC Database Search


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MMsINC code: MMs01013064

Type: Neutral
Formula: C₂₁H₁₈N₄O₃

SMILES:

O1c2cccnc2N(CC(=O)NCc2cccnc2)C(=O)C1c1ccccc1

InChI:

InChI=1/C21H18N4O3/c26-18(24-13-15-6-4-10-22-12-15)14-25-20-17(9-5-11-23-20)28-19(21(25)27)16-7-2-1-3-8-16/h1-12,19H,13-14H2,(H,24,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.378 kcal/mol

Physical Properties
Molecular Weight: 374.4 g/mol	logS: -3.18355	SlogP: 2.6216	Reactive groups: 0

Topological Properties
Globularity: 0.114879	Sterimol/B1: 2.50107	Sterimol/B2: 3.17806	Sterimol/B3: 6.21436
Sterimol/B4: 8.46341	Sterimol/L: 16.3484

Surface and Volume Properties
Accessible surface: 623.236	Positive charged surface: 416.707	Negative charged surface: 206.529	Volume: 347.625
Hydrophobic surface: 511.008	Hydrophilic surface: 112.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.