MMsINC Database Search


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MMsINC code: MMs03148955

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O=C/1N(Cc2cc(ccc2)C)C(=O)N\C\1=C/c1cc(n(c1C)-c1ncccc1)C

InChI:

InChI=1/C23H22N4O2/c1-15-7-6-8-18(11-15)14-26-22(28)20(25-23(26)29)13-19-12-16(2)27(17(19)3)21-9-4-5-10-24-21/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)=86.492 kcal/mol

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

Topological Properties
Globularity: 0.0469971	Sterimol/B1: 2.13223	Sterimol/B2: 2.53907	Sterimol/B3: 4.37046
Sterimol/B4: 8.91182	Sterimol/L: 18.1537

Surface and Volume Properties
Accessible surface: 655.712	Positive charged surface: 405.354	Negative charged surface: 250.358	Volume: 378.25
Hydrophobic surface: 541.506	Hydrophilic surface: 114.206

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.