MMsINC Database Search


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MMsINC code: MMs02566613

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O1c2c(cc(cc2)CC)/C(=N\Nc2nc(cc(n2)C)C)/C=C1c1ccccc1

InChI:

InChI=1/C23H22N4O/c1-4-17-10-11-21-19(13-17)20(14-22(28-21)18-8-6-5-7-9-18)26-27-23-24-15(2)12-16(3)25-23/h5-14H,4H2,1-3H3,(H,24,25,27)/b26-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.163 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -7.28493	SlogP: 4.90551	Reactive groups: 0

Topological Properties
Globularity: 0.0268705	Sterimol/B1: 2.0909	Sterimol/B2: 2.46544	Sterimol/B3: 4.23628
Sterimol/B4: 12.599	Sterimol/L: 16.2096

Surface and Volume Properties
Accessible surface: 689.931	Positive charged surface: 422.705	Negative charged surface: 267.226	Volume: 373.75
Hydrophobic surface: 610.791	Hydrophilic surface: 79.14

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.