MMsINC Database Search


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MMsINC code: MMs03194136

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O=C/1N(Cc2ccc(cc2)C)C(=O)N\C\1=C/c1cc(n(c1C)-c1ncccc1)C

InChI:

InChI=1/C23H22N4O2/c1-15-7-9-18(10-8-15)14-26-22(28)20(25-23(26)29)13-19-12-16(2)27(17(19)3)21-6-4-5-11-24-21/h4-13H,14H2,1-3H3,(H,25,29)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5697 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -4.45657	SlogP: 4.15686	Reactive groups: 0

Topological Properties
Globularity: 0.0512812	Sterimol/B1: 2.2424	Sterimol/B2: 2.28359	Sterimol/B3: 5.34318
Sterimol/B4: 7.95572	Sterimol/L: 18.4121

Surface and Volume Properties
Accessible surface: 660.307	Positive charged surface: 412.518	Negative charged surface: 247.788	Volume: 380.25
Hydrophobic surface: 548.683	Hydrophilic surface: 111.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.