MMsINC Database Search


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MMsINC code: MMs01058963

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(Nc1cc(C)c(cc1)C)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C23H22N4O/c1-15-6-9-19(13-16(15)2)26-22(28)14-18-7-10-20(11-8-18)27-17(3)25-21-5-4-12-24-23(21)27/h4-13H,14H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.024 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.47296	SlogP: 4.52693	Reactive groups: 0

Topological Properties
Globularity: 0.0337814	Sterimol/B1: 3.16211	Sterimol/B2: 3.58758	Sterimol/B3: 4.23359
Sterimol/B4: 7.14632	Sterimol/L: 19.0954

Surface and Volume Properties
Accessible surface: 673.418	Positive charged surface: 433.053	Negative charged surface: 240.364	Volume: 369
Hydrophobic surface: 601.061	Hydrophilic surface: 72.357

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.