MMsINC Database Search


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MMsINC code: MMs00442513

Type: Neutral
Formula: C₂₃H₁₆N₄O₃

SMILES:

o1cc(cc1)-c1nc2cc(ccc2nc1-c1ccoc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C23H16N4O3/c28-23(25-12-18-3-1-2-8-24-18)15-4-5-19-20(11-15)27-22(17-7-10-30-14-17)21(26-19)16-6-9-29-13-16/h1-11,13-14H,12H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.239 kcal/mol

Physical Properties
Molecular Weight: 396.406 g/mol	logS: -5.48055	SlogP: 4.7412	Reactive groups: 0

Topological Properties
Globularity: 0.0225037	Sterimol/B1: 2.5852	Sterimol/B2: 4.7627	Sterimol/B3: 4.84954
Sterimol/B4: 6.14197	Sterimol/L: 19.0772

Surface and Volume Properties
Accessible surface: 669.034	Positive charged surface: 351.817	Negative charged surface: 317.217	Volume: 366.875
Hydrophobic surface: 538.944	Hydrophilic surface: 130.09

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: 0

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Ions/Tautomers related molecules: no related molecules available.