MMsINC Database Search


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MMsINC code: MMs01190652

Type: Neutral
Formula: C₂₃H₂₀N₄O₃

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2c1cccc2)CC(=O)NCc1ncccc1

InChI:

InChI=1/C23H20N4O3/c28-21(25-14-18-10-6-7-13-24-18)16-26-20-12-5-4-11-19(20)22(29)27(23(26)30)15-17-8-2-1-3-9-17/h1-13H,14-16H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6814 kcal/mol

Physical Properties
Molecular Weight: 400.438 g/mol	logS: -4.32907	SlogP: 3.5132	Reactive groups: 0

Topological Properties
Globularity: 0.0517365	Sterimol/B1: 2.22482	Sterimol/B2: 2.93215	Sterimol/B3: 5.18996
Sterimol/B4: 9.72273	Sterimol/L: 19.0351

Surface and Volume Properties
Accessible surface: 676.908	Positive charged surface: 413.037	Negative charged surface: 263.871	Volume: 376.875
Hydrophobic surface: 561.6	Hydrophilic surface: 115.308

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.