MMsINC Database Search


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MMsINC code: MMs01133036

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCc1ccncc1)-c1ccccc1

InChI:

InChI=1/C23H20N4O2/c1-29-20-9-5-6-18(14-20)21-15-22(27(26-21)19-7-3-2-4-8-19)23(28)25-16-17-10-12-24-13-11-17/h2-15H,16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0623 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -4.79316	SlogP: 4.1393	Reactive groups: 0

Topological Properties
Globularity: 0.0464663	Sterimol/B1: 3.35123	Sterimol/B2: 3.97524	Sterimol/B3: 4.29229
Sterimol/B4: 9.93645	Sterimol/L: 17.7679

Surface and Volume Properties
Accessible surface: 681.445	Positive charged surface: 444.391	Negative charged surface: 237.054	Volume: 372.75
Hydrophobic surface: 603.216	Hydrophilic surface: 78.229

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.