MMsINC Database Search


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MMsINC code: MMs01058967

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(Nc1cc(cc(c1)C)C)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C23H22N4O/c1-15-11-16(2)13-19(12-15)26-22(28)14-18-6-8-20(9-7-18)27-17(3)25-21-5-4-10-24-23(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)=126.505 kcal/mol

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

Topological Properties
Globularity: 0.0376794	Sterimol/B1: 2.16899	Sterimol/B2: 4.41682	Sterimol/B3: 5.14491
Sterimol/B4: 6.18122	Sterimol/L: 19.1448

Surface and Volume Properties
Accessible surface: 675.264	Positive charged surface: 439.937	Negative charged surface: 235.326	Volume: 371.375
Hydrophobic surface: 603.046	Hydrophilic surface: 72.218

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.