MMsINC Database Search


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MMsINC code: MMs00646940

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O(C)c1ccc(NC=2n3c(nc4c3cccc4)C(C#N)=C(C)C=2CC)cc1

InChI:

InChI=1/C22H20N4O/c1-4-17-14(2)18(13-23)22-25-19-7-5-6-8-20(19)26(22)21(17)24-15-9-11-16(27-3)12-10-15/h5-12,24H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.42 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -5.67667	SlogP: 5.04628	Reactive groups: 0

Topological Properties
Globularity: 0.196312	Sterimol/B1: 2.49345	Sterimol/B2: 4.02762	Sterimol/B3: 4.39824
Sterimol/B4: 9.74921	Sterimol/L: 14.152

Surface and Volume Properties
Accessible surface: 590.672	Positive charged surface: 364.106	Negative charged surface: 226.566	Volume: 350.75
Hydrophobic surface: 453.112	Hydrophilic surface: 137.56

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.