MMsINC Database Search


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MMsINC code: MMs02782149

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

Oc1c2nc(ccc2ccc1C(Nc1nc(ccc1)C)c1nc(ccc1)C)C

InChI:

InChI=1/C23H22N4O/c1-14-6-4-8-19(24-14)22(27-20-9-5-7-15(2)25-20)18-13-12-17-11-10-16(3)26-21(17)23(18)28/h4-13,22,28H,1-3H3,(H,25,27)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.012 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -3.8318	SlogP: 4.95266	Reactive groups: 0

Topological Properties
Globularity: 0.12703	Sterimol/B1: 2.26302	Sterimol/B2: 4.31632	Sterimol/B3: 4.42771
Sterimol/B4: 9.40685	Sterimol/L: 16.948

Surface and Volume Properties
Accessible surface: 663.317	Positive charged surface: 406.09	Negative charged surface: 251.585	Volume: 367.5
Hydrophobic surface: 589.129	Hydrophilic surface: 74.188

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.