MMsINC Database Search


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MMsINC code: MMs00442512

Type: Neutral
Formula: C₂₃H₁₆N₄O₃

SMILES:

o1cc(cc1)-c1nc2cc(ccc2nc1-c1ccoc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C23H16N4O3/c28-23(25-12-15-2-1-7-24-11-15)16-3-4-19-20(10-16)27-22(18-6-9-30-14-18)21(26-19)17-5-8-29-13-17/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)=129.857 kcal/mol

Physical Properties
Molecular Weight: 396.406 g/mol	logS: -5.32763	SlogP: 4.7412	Reactive groups: 0

Topological Properties
Globularity: 0.0218731	Sterimol/B1: 2.66798	Sterimol/B2: 4.52266	Sterimol/B3: 4.53603
Sterimol/B4: 6.3849	Sterimol/L: 19.047

Surface and Volume Properties
Accessible surface: 660.442	Positive charged surface: 355.507	Negative charged surface: 304.936	Volume: 367
Hydrophobic surface: 530.008	Hydrophilic surface: 130.434

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.